1-(cyclohexylmethyl)-6-oxo-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 549056
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(n3nccc3)cccc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C23H30N4O2/c28-22-12-11-20(17-26(22)16-18-7-2-1-3-8-18)23(29)24-15-19-9-4-5-10-21(19)27-14-6-13-25-27/h4-6,9-10,13-14,18,20H,1-3,7-8,11-12,15-17H2,(H,24,29)
• InChIKey: LUPSJNMNPGEPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-6-oxo-N-{[2-(pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-6-oxo-N-[2-(1H-pyrazol-1-yl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.551801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8085387
• LogD (pH = 7.4): 2.808595
• Log P: 2.8085957
• 摩尔折射率: 113.2797 cm^3
• 极化性: 44.14314 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.45
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6