1-[(4-chlorophenyl)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 854487
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)C1CN(C(=O)CC1)Cc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C22H23ClN4O2/c1-25(15-19-12-24-20-4-2-3-11-27(19)20)22(29)17-7-10-21(28)26(14-17)13-16-5-8-18(23)9-6-16/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3
• InChIKey: MQLLGNHVSNRAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2282045
• LogD (pH = 7.4): 1.8413924
• Log P: 1.8669926
• 摩尔折射率: 113.243 cm^3
• 极化性: 43.011253 Å^3
• 极化表面积: 57.92 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.61
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 5