(2-methoxy-5-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl)methanol

• ChemBase编号: 423116
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: N1(C(c2ccc(c3cc(c(cc3)OC)CO)cc2)C)CCCC1
• Canonical SMILES: OCc1cc(ccc1OC)c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C20H25NO2/c1-15(21-11-3-4-12-21)16-5-7-17(8-6-16)18-9-10-20(23-2)19(13-18)14-22/h5-10,13,15,22H,3-4,11-12,14H2,1-2H3
• InChIKey: BLTYHOAJOYKDEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxy-5-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl)methanol
• IUPAC传统名: (2-methoxy-5-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}phenyl)methanol
• 别名: [4-methoxy-4'-(1-pyrrolidin-1-ylethyl)biphenyl-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.651137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.005558399
• LogD (pH = 7.4): 0.966498
• Log P: 3.4592195
• 摩尔折射率: 94.9758 cm^3
• 极化性: 38.161995 Å^3
• 极化表面积: 32.7 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: 1
• Log P: 2.93
• LOG S: -2.96
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5