(1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 495380
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CCC(CC1)CO)c1cc(ccc1)C
• Canonical SMILES: OCC1CCN(CC1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C24H28N2O2/c1-17-4-3-5-20(12-17)24-21(15-26-10-8-18(16-27)9-11-26)13-19-6-7-22(28-2)14-23(19)25-24/h3-7,12-14,18,27H,8-11,15-16H2,1-2H3
• InChIKey: CTBPERKPGNXZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9509813
• LogD (pH = 7.4): 2.4415498
• Log P: 4.2397833
• 摩尔折射率: 113.3329 cm^3
• 极化性: 46.60218 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.33
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5