1-(cyclohexylmethyl)-N-(1H-indol-2-ylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 830566
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CCC(C(=O)NCc2[nH]c3c(c2)cccc3)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H29N3O2/c26-21-11-10-18(15-25(21)14-16-6-2-1-3-7-16)22(27)23-13-19-12-17-8-4-5-9-20(17)24-19/h4-5,8-9,12,16,18,24H,1-3,6-7,10-11,13-15H2,(H,23,27)
• InChIKey: HCCSVRVHQDHNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-(1H-indol-2-ylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-(1H-indol-2-ylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(1H-indol-2-ylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.401081
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7415402
• LogD (pH = 7.4): 2.7415404
• Log P: 2.7415404
• 摩尔折射率: 105.882 cm^3
• 极化性: 42.27674 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: 3.35
• LOG S: -4.54
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5