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

• ChemBase编号: 822323
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(C1)Cc1ccc(cc1)CO
• InChI: InChI=1S/C20H27N3O2/c1-2-19-21-9-12-22(19)11-8-20(25)23-10-7-18(14-23)13-16-3-5-17(15-24)6-4-16/h3-6,9,12,18,24H,2,7-8,10-11,13-15H2,1H3
• InChIKey: ATACUPZMTDGVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• 别名: [4-({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]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): 0.84529614
• LogD (pH = 7.4): 1.6423111
• Log P: 1.8392512
• 摩尔折射率: 98.9012 cm^3
• 极化性: 38.006367 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.98
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7