1-(1H-1,3-benzodiazol-2-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 719373
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc2c([nH]1)cccc2)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C24H26N6O/c1-17-25-12-14-30(17)20-10-8-19(9-11-20)26-24(31)18-5-4-13-29(15-18)16-23-27-21-6-2-3-7-22(21)28-23/h2-3,6-12,14,18H,4-5,13,15-16H2,1H3,(H,26,31)(H,27,28)
• InChIKey: VRARULXGQAFMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,3-benzodiazol-2-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1H-1,3-benzodiazol-2-ylmethyl)-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(1H-benzimidazol-2-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.480424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10982373
• LogD (pH = 7.4): 2.33657
• Log P: 2.8236165
• 摩尔折射率: 131.7325 cm^3
• 极化性: 48.00243 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.19
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5