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

• ChemBase编号: 782889
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C19H25N3O2/c1-2-18-20-8-10-21(18)13-19(24)22-9-7-17(12-22)11-15-3-5-16(14-23)6-4-15/h3-6,8,10,17,23H,2,7,9,11-14H2,1H3
• InChIKey: UYDZEHXRUDZUIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6197921
• LogD (pH = 7.4): 1.4269795
• Log P: 1.6022384
• 摩尔折射率: 94.2018 cm^3
• 极化性: 36.16439 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.34
• LOG S: -2.73
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6