[8-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinolin-3-yl]methanol

• ChemBase编号: 644413
• 分子式: C20H20N2O
• 平均质量: 304.3856
• 单一同位素质量: 304.15756327
• SMILES: n1c(c2c3c(CNCC3)ccc2)c(cc2c1c(ccc2)C)CO
• Canonical SMILES: OCc1cc2cccc(c2nc1c1cccc2c1CCNC2)C
• InChI: InChI=1S/C20H20N2O/c1-13-4-2-5-14-10-16(12-23)20(22-19(13)14)18-7-3-6-15-11-21-9-8-17(15)18/h2-7,10,21,23H,8-9,11-12H2,1H3
• InChIKey: CACJUCIMFSNNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [8-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinolin-3-yl]methanol
• IUPAC传统名: [8-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinolin-3-yl]methanol
• 别名: [8-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinolin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.996839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3540483
• LogD (pH = 7.4): 1.5461512
• Log P: 3.508285
• 摩尔折射率: 93.1582 cm^3
• 极化性: 38.5196 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.43
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2