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(1s,4s)-N-{[3-(4-chlorophenoxy)phenyl]methyl}-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine
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ChemBase ID:
322606
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Molecular Formular:
C26H30ClN5O2
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Molecular Mass:
480.0017
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Monoisotopic Mass:
479.20880291
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SMILES and InChIs
SMILES:
c1(nnn(c1)[C@H]1CC[C@@H](NCc2cc(Oc3ccc(Cl)cc3)ccc2)CC1)C(=O)N1CCCC1
Canonical SMILES:
Clc1ccc(cc1)Oc1cccc(c1)CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1
InChI:
InChI=1S/C26H30ClN5O2/c27-20-6-12-23(13-7-20)34-24-5-3-4-19(16-24)17-28-21-8-10-22(11-9-21)32-18-25(29-30-32)26(33)31-14-1-2-15-31/h3-7,12-13,16,18,21-22,28H,1-2,8-11,14-15,17H2/t21-,22+
InChIKey:
CIWBCPQKKHPSRP-SZPZYZBQSA-N
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Cite this record
CBID:322606 http://www.chembase.cn/molecule-322606.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1s,4s)-N-{[3-(4-chlorophenoxy)phenyl]methyl}-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine
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IUPAC Traditional name
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(1s,4s)-N-{[3-(4-chlorophenoxy)phenyl]methyl}-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexan-1-amine
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Synonyms
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[3-(4-chlorophenoxy)benzyl]{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}amine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.4630318
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LogD (pH = 7.4)
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2.2341664
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Log P
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4.6769257
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Molar Refractivity
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144.1332 cm3
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Polarizability
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51.13164 Å3
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Polar Surface Area
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72.28 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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true
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H Acceptors
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6
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H Donor
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1
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Log P
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4.18
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LOG S
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-6.15
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Polar Surface Area
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72.28 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent