N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 488872
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)C1CN(C(=O)CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H26N4O2/c1-26-20-10-6-5-9-19(20)25-21(26)15-24-23(29)18-11-12-22(28)27(16-18)14-13-17-7-3-2-4-8-17/h2-10,18H,11-16H2,1H3,(H,24,29)
• InChIKey: NYQAEBUKTGFJSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.653463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1103199
• LogD (pH = 7.4): 2.2033908
• Log P: 2.204729
• 摩尔折射率: 111.6748 cm^3
• 极化性: 44.266655 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: 2.25
• LOG S: -4.39
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6