1-[2-(4-chlorophenyl)ethyl]-N-(1H-indol-4-ylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 684721
• 分子式: C23H24ClN3O2
• 平均质量: 409.90856
• 单一同位素质量: 409.1557047
• SMILES: N1(C(=O)CCC(C(=O)NCc2c3c([nH]cc3)ccc2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C23H24ClN3O2/c24-19-7-4-16(5-8-19)11-13-27-15-18(6-9-22(27)28)23(29)26-14-17-2-1-3-21-20(17)10-12-25-21/h1-5,7-8,10,12,18,25H,6,9,11,13-15H2,(H,26,29)
• InChIKey: FUBOVNQQWVVHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-(1H-indol-4-ylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-(1H-indol-4-ylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-(1H-indol-4-ylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.267033
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3244348
• LogD (pH = 7.4): 3.324435
• Log P: 3.324435
• 摩尔折射率: 114.4319 cm^3
• 极化性: 45.24248 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 3.76
• LOG S: -5.03
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6