2-(4,5-dimethyl-1H-imidazol-1-yl)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 564226
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cn1cnc(c1C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-15(2)22(13-20-14)11-19(24)21-7-6-17(10-21)8-16-4-3-5-18(9-16)12-23/h3-5,9,13,17,23H,6-8,10-12H2,1-2H3
• InChIKey: GSCMCXFHMGKDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethyl-1H-imidazol-1-yl)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4,5-dimethylimidazol-1-yl)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: [3-({1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15862069
• LogD (pH = 7.4): 0.9613021
• Log P: 1.1095693
• 摩尔折射率: 94.8754 cm^3
• 极化性: 36.088192 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.0
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5