1-[(4-chlorophenyl)methyl]-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 852384
• 分子式: C22H23ClN4O2
• 平均质量: 410.89662
• 单一同位素质量: 410.15095368
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)C1CN(C(=O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H23ClN4O2/c1-26-19-5-3-2-4-18(19)25-20(26)12-24-22(29)16-8-11-21(28)27(14-16)13-15-6-9-17(23)10-7-15/h2-7,9-10,16H,8,11-14H2,1H3,(H,24,29)
• InChIKey: OUWJPHWVFAJSAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4257033
• LogD (pH = 7.4): 2.5187733
• Log P: 2.5201125
• 摩尔折射率: 111.7246 cm^3
• 极化性: 44.274742 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.58
• LOG S: -4.76
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5