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

• ChemBase编号: 430029
• 分子式: C22H22ClN3O2
• 平均质量: 395.88198
• 单一同位素质量: 395.14005464
• SMILES: N1(C(=O)CCC(C(=O)NCc2c3c([nH]cc3)ccc2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C22H22ClN3O2/c23-18-7-4-15(5-8-18)13-26-14-17(6-9-21(26)27)22(28)25-12-16-2-1-3-20-19(16)10-11-24-20/h1-5,7-8,10-11,17,24H,6,9,12-14H2,(H,25,28)
• InChIKey: XDGQMVUGMQIUAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.929079
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0357738
• LogD (pH = 7.4): 3.0357738
• Log P: 3.0357738
• 摩尔折射率: 109.6769 cm^3
• 极化性: 43.39773 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: 3.13
• LOG S: -4.61
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5