1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 612637
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)CCc2ncccc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C20H24N2O2/c23-15-18-5-3-4-16(13-18)12-17-9-11-22(14-17)20(24)8-7-19-6-1-2-10-21-19/h1-6,10,13,17,23H,7-9,11-12,14-15H2
• InChIKey: YUUOXTZWOKGLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(pyridin-2-yl)propan-1-one
• 别名: (3-{[1-(3-pyridin-2-ylpropanoyl)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): 1.8878495
• LogD (pH = 7.4): 1.9333938
• Log P: 1.934009
• 摩尔折射率: 94.526 cm^3
• 极化性: 36.69115 Å^3
• 极化表面积: 53.43 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: 1.75
• LOG S: -1.76
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6