1-(cyclohexylmethyl)-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 826542
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3cc([nH]c3cc2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C23H31N3O2/c1-16-11-20-12-18(7-9-21(20)25-16)13-24-23(28)19-8-10-22(27)26(15-19)14-17-5-3-2-4-6-17/h7,9,11-12,17,19,25H,2-6,8,10,13-15H2,1H3,(H,24,28)
• InChIKey: VMUMGQLHBIEVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.75707
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0211003
• LogD (pH = 7.4): 3.0211005
• Log P: 3.0211005
• 摩尔折射率: 111.1542 cm^3
• 极化性: 44.038982 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.85
• LOG S: -5.04
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5