2-(1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidin-2-yl)ethan-1-ol

• ChemBase编号: 778621
• 分子式: C20H25NO
• 平均质量: 295.4186
• 单一同位素质量: 295.19361443
• SMILES: N1(Cc2cc(c3c(C)cccc3)ccc2)C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C20H25NO/c1-16-6-2-3-10-20(16)18-8-4-7-17(14-18)15-21-12-5-9-19(21)11-13-22/h2-4,6-8,10,14,19,22H,5,9,11-13,15H2,1H3
• InChIKey: CQPSZMWGLLKFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidin-2-yl)ethanol
• 别名: 2-{1-[(2'-methylbiphenyl-3-yl)methyl]pyrrolidin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9241085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.49064058
• LogD (pH = 7.4): 1.6467305
• Log P: 3.9107115
• 摩尔折射率: 93.147 cm^3
• 极化性: 37.473286 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.52
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5