N-methyl-2-(1-methyl-1H-imidazol-2-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 584064
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c2c(C(=O)N(CC3CN(c4ccccc4)CC3)C)cccc2)n(ccn1)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1nccn1C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-25-15-13-24-22(25)20-10-6-7-11-21(20)23(28)26(2)16-18-12-14-27(17-18)19-8-4-3-5-9-19/h3-11,13,15,18H,12,14,16-17H2,1-2H3
• InChIKey: JRHUPCXPDJBXEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-imidazol-2-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: N-methyl-2-(1-methylimidazol-2-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• 别名: N-methyl-2-(1-methyl-1H-imidazol-2-yl)-N-[(1-phenyl-3-pyrrolidinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.732963
• LogD (pH = 7.4): 3.3604372
• Log P: 3.3767297
• 摩尔折射率: 123.9507 cm^3
• 极化性: 43.07702 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5