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

• ChemBase编号: 522372
• 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)NCc2[nH]c3c(c2)cccc3)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H22ClN3O2/c23-18-8-5-15(6-9-18)13-26-14-17(7-10-21(26)27)22(28)24-12-19-11-16-3-1-2-4-20(16)25-19/h1-6,8-9,11,17,25H,7,10,12-14H2,(H,24,28)
• InChIKey: DKTCZMCZZQEJOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.830514
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9557748
• LogD (pH = 7.4): 2.9557748
• Log P: 2.9557748
• 摩尔折射率: 109.5544 cm^3
• 极化性: 43.39823 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: -4.96
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5