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1-[4-(benzyloxy)cyclohexyl]-1-cyclohexyl-2-(pyridin-2-yl)ethan-1-ol
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ChemBase ID:
165184
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Molecular Formular:
C26H35NO2
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Molecular Mass:
393.5616
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Monoisotopic Mass:
393.26677937
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SMILES and InChIs
SMILES:
C1C(CCC(C1)C(Cc1ccccn1)(C1CCCCC1)O)OCc1ccccc1
Canonical SMILES:
OC(C1CCCCC1)(C1CCC(CC1)OCc1ccccc1)Cc1ccccn1
InChI:
InChI=1S/C26H35NO2/c28-26(22-11-5-2-6-12-22,19-24-13-7-8-18-27-24)23-14-16-25(17-15-23)29-20-21-9-3-1-4-10-21/h1,3-4,7-10,13,18,22-23,25,28H,2,5-6,11-12,14-17,19-20H2
InChIKey:
WKPUJYYZTNHAGX-UHFFFAOYSA-N
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Cite this record
CBID:165184 http://www.chembase.cn/molecule-165184.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[4-(benzyloxy)cyclohexyl]-1-cyclohexyl-2-(pyridin-2-yl)ethan-1-ol
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IUPAC Traditional name
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1-[4-(benzyloxy)cyclohexyl]-1-cyclohexyl-2-(pyridin-2-yl)ethanol
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Synonyms
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1-Cyclohexyl-1-(4-benzyloxycyclohexyl)-2-(2-pyridinyl)ethanol(Mixture of Diastereomers)
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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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14.104483
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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5.337153
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LogD (pH = 7.4)
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5.4971757
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Log P
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5.4996915
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Molar Refractivity
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116.9773 cm3
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Polarizability
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46.445557 Å3
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Polar Surface Area
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42.35 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent