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

• ChemBase编号: 851216
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)C1CN(C(=O)CC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H28N4O3/c1-27-21-6-4-3-5-20(21)26-22(27)15-25-24(30)18-9-12-23(29)28(16-18)14-13-17-7-10-19(31-2)11-8-17/h3-8,10-11,18H,9,12-16H2,1-2H3,(H,25,30)
• InChIKey: XLYICLRMRWSBKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.541137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9526486
• LogD (pH = 7.4): 2.0457196
• Log P: 2.0470576
• 摩尔折射率: 118.138 cm^3
• 极化性: 46.77559 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.23
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6