(1s,4s)-N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-4-hydroxycyclohexane-1-carboxamide

• ChemBase ID: 852934
• Molecular Formular: C19H21ClN2O2
• Molecular Mass: 344.83524
• Monoisotopic Mass: 344.1291556
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CC1)O)C(c1ccc(cc1)Cl)c1ccncc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)NC(c1ccc(cc1)Cl)c1ccncc1
• InChI: InChI=1S/C19H21ClN2O2/c20-16-5-1-13(2-6-16)18(14-9-11-21-12-10-14)22-19(24)15-3-7-17(23)8-4-15/h1-2,5-6,9-12,15,17-18,23H,3-4,7-8H2,(H,22,24)/t15-,17+,18?
• InChIKey: PDTAQIYDHOJSLX-VDYVPVQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-4-hydroxycyclohexane-1-carboxamide
• IUPAC Traditional name: (1s,4s)-N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-4-hydroxycyclohexane-1-carboxamide
• Synonyms: cis-N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-4-hydroxycyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.394653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7089722
• LogD (pH = 7.4): 2.8136904
• Log P: 2.815257
• Molar Refractivity: 93.7776 cm^3
• Polarizability: 36.71124 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -2.07
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4