1-(cyclohexylmethyl)-N-[3-(1H-indol-1-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 551229
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCn1ccc2c1cccc2)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C24H33N3O2/c28-23-12-11-21(18-27(23)17-19-7-2-1-3-8-19)24(29)25-14-6-15-26-16-13-20-9-4-5-10-22(20)26/h4-5,9-10,13,16,19,21H,1-3,6-8,11-12,14-15,17-18H2,(H,25,29)
• InChIKey: RNBJVFCGFQJWFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.04343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1824224
• LogD (pH = 7.4): 3.1824229
• Log P: 3.1824229
• 摩尔折射率: 115.243 cm^3
• 极化性: 45.968094 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.41
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7