N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 779567
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1cc(C2CNCCC2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C1CCCNC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H26N4O/c1-25(15-21-24-19-10-3-4-11-20(19)26(21)2)22(27)17-8-5-7-16(13-17)18-9-6-12-23-14-18/h3-5,7-8,10-11,13,18,23H,6,9,12,14-15H2,1-2H3
• InChIKey: DCMICRQAGFZNRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-(piperidin-3-yl)benzamide
• 别名: N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5474456
• LogD (pH = 7.4): 0.2879396
• Log P: 2.7618308
• 摩尔折射率: 108.0206 cm^3
• 极化性: 42.469856 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4