1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 403233
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)CCc2ccncc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H24N2O2/c23-15-19-3-1-2-17(13-19)12-18-8-11-22(14-18)20(24)5-4-16-6-9-21-10-7-16/h1-3,6-7,9-10,13,18,23H,4-5,8,11-12,14-15H2
• InChIKey: HCBJRYYWNVMWBA-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-4-yl)propan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(pyridin-4-yl)propan-1-one
• 别名: (3-{[1-(3-pyridin-4-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): 1.9435272
• LogD (pH = 7.4): 2.058352
• Log P: 2.060093
• 摩尔折射率: 94.9498 cm^3
• 极化性: 36.69051 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