1-(cyclohexylmethyl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 452660
• 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(n3cncc3)cccc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C23H30N4O2/c28-22-11-10-20(16-27(22)15-18-6-2-1-3-7-18)23(29)25-14-19-8-4-5-9-21(19)26-13-12-24-17-26/h4-5,8-9,12-13,17-18,20H,1-3,6-7,10-11,14-16H2,(H,25,29)
• InChIKey: LDYZJPABNMLUPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.608571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0111258
• LogD (pH = 7.4): 2.4535685
• Log P: 2.4859416
• 摩尔折射率: 122.8664 cm^3
• 极化性: 44.151794 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: 3.1
• LOG S: -4.32
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6