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

• ChemBase编号: 394281
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: N1(CC(Cc2ccc(cc2)CO)CC1)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H25NO2/c1-16(24)21-8-6-18(7-9-21)13-22-11-10-20(14-22)12-17-2-4-19(15-23)5-3-17/h2-9,20,23H,10-15H2,1H3
• InChIKey: LFVHLXJLQOKMMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 8.976963E-4
• LogD (pH = 7.4): 1.6937594
• Log P: 3.0540833
• 摩尔折射率: 98.528 cm^3
• 极化性: 37.902527 Å^3
• 极化表面积: 40.54 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: 2.48
• LOG S: -2.67
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6