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(1s,4s)-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid
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ChemBase ID:
164759
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Molecular Formular:
C20H25NO4
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Molecular Mass:
343.4168
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Monoisotopic Mass:
343.17835829
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SMILES and InChIs
SMILES:
c1(ccc(cc1OC1CCCC1)[C@]1(CC[C@@H](CC1)C(=O)O)C#N)OC
Canonical SMILES:
N#C[C@@]1(CC[C@@H](CC1)C(=O)O)c1ccc(c(c1)OC1CCCC1)OC
InChI:
InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
InChIKey:
CFBUZOUXXHZCFB-OYOVHJISSA-N
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Cite this record
CBID:164759 http://www.chembase.cn/molecule-164759.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1s,4s)-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid
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IUPAC Traditional name
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(1s,4s)-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexane-1-carboxylic acid
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Synonyms
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cis-4-Cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylic Acid
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cis-4-[3-(Cyclopentyloxy)-4-methoxyphenyl]-4-cyanocyclohexane-1-carboxylic Acid
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Ariflo
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SB 207499
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Cilomilast
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.327759
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.8856495
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LogD (pH = 7.4)
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0.3828267
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Log P
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3.9000275
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Molar Refractivity
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93.0007 cm3
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Polarizability
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36.370716 Å3
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Polar Surface Area
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79.55 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Apperance
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White Solid
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Show
data source
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Melting Point
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157°C
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Show
data source
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Barnette, M.S., et al.: J. Pharmacol. Exp. Ther., 284, 420 (1998)
- • Torphy, TJ., et al.: Pulm. Pharmacol. Ther., 12, 131 (1998)
- • Zussman, B.D., et al.: Pharmacotherapy, 21, 653 (1998)
- • Compton, C.H., et al.: Lancet, 358, 265 (1998)
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PATENTS
PATENTS
PubChem Patent
Google Patent