(2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}quinolin-3-yl)methanol

• ChemBase编号: 663410
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: n1c(c(cc2c1cccc2)CO)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: OCc1cc2ccccc2nc1c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C22H24N2O/c1-16(24-11-4-5-12-24)17-8-6-9-19(13-17)22-20(15-25)14-18-7-2-3-10-21(18)23-22/h2-3,6-10,13-14,16,25H,4-5,11-12,15H2,1H3
• InChIKey: GQHAZQYGKMUGPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.980766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7567744
• LogD (pH = 7.4): 1.992038
• Log P: 4.1603956
• 摩尔折射率: 102.0619 cm^3
• 极化性: 42.380524 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.66
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4