3-(1H-1,3-benzodiazol-2-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

• ChemBase编号: 363160
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-25(15-17-13-14-26(16-17)18-7-3-2-4-8-18)22(27)12-11-21-23-19-9-5-6-10-20(19)24-21/h2-10,17H,11-16H2,1H3,(H,23,24)
• InChIKey: IPYFAZIPAHXTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4381433
• LogD (pH = 7.4): 2.8170772
• Log P: 2.8233562
• 摩尔折射率: 107.9859 cm^3
• 极化性: 42.463844 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.11
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6