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

• ChemBase编号: 539805
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)C1CN(C(=O)CC1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H25ClN4O2/c1-27-20-5-3-2-4-19(20)26-21(27)14-25-23(30)17-8-11-22(29)28(15-17)13-12-16-6-9-18(24)10-7-16/h2-7,9-10,17H,8,11-15H2,1H3,(H,25,30)
• InChIKey: UCRDEBWRMOWNEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.280663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7143645
• LogD (pH = 7.4): 2.8074353
• Log P: 2.8087738
• 摩尔折射率: 116.4796 cm^3
• 极化性: 46.117867 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.13
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6