N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)cyclohexanecarboxamide

• ChemBase ID: 366273
• Molecular Formular: C28H37N3O3
• Molecular Mass: 463.61168
• Monoisotopic Mass: 463.28349206
• SMILES: N(C(=O)C1CCCCC1)([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)C1CCCCC1)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C28H37N3O3/c32-27-26(12-4-5-18-30-27)31(28(33)24-10-2-1-3-11-24)21-23-13-15-25(16-14-23)34-19-7-9-22-8-6-17-29-20-22/h6,8,13-17,20,24,26H,1-5,7,9-12,18-19,21H2,(H,30,32)/t26-/m0/s1
• InChIKey: QUSUAIHAOBTOJF-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)cyclohexanecarboxamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-N-{4-[3-(3-pyridinyl)propoxy]benzyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0151534
• LogD (pH = 7.4): 4.2889733
• Log P: 4.2944374
• Molar Refractivity: 133.0398 cm^3
• Polarizability: 51.885754 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.49
• LOG S: -5.53
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9