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

• ChemBase编号: 731006
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: C(=O)(N1CC(Cc2ccc(cc2)CO)CC1)c1c(C(=O)C)cccc1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C21H23NO3/c1-15(24)19-4-2-3-5-20(19)21(25)22-11-10-18(13-22)12-16-6-8-17(14-23)9-7-16/h2-9,18,23H,10-14H2,1H3
• InChIKey: RTGVOIHDUHEQFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.883436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4106789
• LogD (pH = 7.4): 2.4106789
• Log P: 2.4106789
• 摩尔折射率: 98.8571 cm^3
• 极化性: 37.422256 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.19
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5