3-(2-{4-[1-(dimethylamino)ethyl]phenyl}-1H-imidazol-1-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 470004
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(CCC(=O)N2CCCC2)ccn1)c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1nccn1CCC(=O)N1CCCC1)C)C
• InChI: InChI=1S/C20H28N4O/c1-16(22(2)3)17-6-8-18(9-7-17)20-21-11-15-24(20)14-10-19(25)23-12-4-5-13-23/h6-9,11,15-16H,4-5,10,12-14H2,1-3H3
• InChIKey: AAJNQKLDNQBYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[1-(dimethylamino)ethyl]phenyl}-1H-imidazol-1-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(2-{4-[1-(dimethylamino)ethyl]phenyl}imidazol-1-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: N,N-dimethyl-1-{4-[1-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-imidazol-2-yl]phenyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4756415
• LogD (pH = 7.4): 0.5828531
• Log P: 2.2223969
• 摩尔折射率: 111.9132 cm^3
• 极化性: 39.680393 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.28
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6