[3-(hydroxymethyl)-4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl]methanol

• ChemBase编号: 658733
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: N1(C(c2ccc(c3c(cc(cc3)CO)CO)cc2)C)CCCC1
• Canonical SMILES: OCc1cc(CO)ccc1c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C20H25NO2/c1-15(21-10-2-3-11-21)17-5-7-18(8-6-17)20-9-4-16(13-22)12-19(20)14-23/h4-9,12,15,22-23H,2-3,10-11,13-14H2,1H3
• InChIKey: AVWAJTFIPDPIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(hydroxymethyl)-4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl]methanol
• IUPAC传统名: [3-(hydroxymethyl)-4-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl]methanol
• 别名: [4'-(1-pyrrolidin-1-ylethyl)biphenyl-2,4-diyl]dimethanol

理论计算性质

JChem

• Acid pKa: 14.726697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.60217285
• LogD (pH = 7.4): 0.3733626
• Log P: 2.849541
• 摩尔折射率: 95.3285 cm^3
• 极化性: 38.09917 Å^3
• 极化表面积: 43.7 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: 2
• Log P: 1.93
• LOG S: -2.11
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5