1-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-phenylpiperidine-4-carboxamide

• ChemBase编号: 855171
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)C1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(C(=O)NCc1nc2c(n1C)cccc2)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-25-14-12-22(13-15-25,17-8-4-3-5-9-17)21(27)23-16-20-24-18-10-6-7-11-19(18)26(20)2/h3-11H,12-16H2,1-2H3,(H,23,27)
• InChIKey: UWYOCXGQIYCSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-phenylpiperidine-4-carboxamide
• IUPAC传统名: 1-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4-phenylpiperidine-4-carboxamide
• 别名: 1-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-phenylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.621758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4907213
• LogD (pH = 7.4): 1.2849797
• Log P: 2.6774056
• 摩尔折射率: 107.4317 cm^3
• 极化性: 42.774986 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: 2.86
• LOG S: -4.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4