(1r,4r)-4-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}cyclohexan-1-ol

• ChemBase ID: 829680
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(N[C@@H]2CC[C@H](CC2)O)cc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H31N3O2/c28-22-11-9-21(10-12-22)26-23-13-8-20(17-25-23)24(29)27-15-4-7-19(14-16-27)18-5-2-1-3-6-18/h1-3,5-6,8,13,17,19,21-22,28H,4,7,9-12,14-16H2,(H,25,26)/t19?,21-,22-
• InChIKey: UBWWEWKAAMZYAH-GACLLYPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-{[5-(4-phenylazepane-1-carbonyl)pyridin-2-yl]amino}cyclohexan-1-ol
• Synonyms: trans-4-({5-[(4-phenyl-1-azepanyl)carbonyl]-2-pyridinyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1288493
• LogD (pH = 7.4): 3.247352
• Log P: 3.2491114
• Molar Refractivity: 117.3505 cm^3
• Polarizability: 44.256596 Å^3
• Polar Surface Area: 65.46 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: 3.17
• LOG S: -5.96
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4