3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)pyridin-2-ol

• ChemBase编号: 644242
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(N1CC(Cc2ccc(cc2)CO)CC1)c1c(nccc1)O
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cccnc1O
• InChI: InChI=1S/C18H20N2O3/c21-12-14-5-3-13(4-6-14)10-15-7-9-20(11-15)18(23)16-2-1-8-19-17(16)22/h1-6,8,15,21H,7,9-12H2,(H,19,22)
• InChIKey: AFASHVXICVZTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)pyridin-2-ol
• IUPAC传统名: 3-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)pyridin-2-ol
• 别名: 3-({3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 10.017807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5762196
• LogD (pH = 7.4): 2.5752196
• Log P: 2.5762513
• 摩尔折射率: 88.5918 cm^3
• 极化性: 33.405083 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.73
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4