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

• ChemBase编号: 397807
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CCC(CC1)O)c1cc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCC(CC1)O)c1cccc(c1)C
• InChI: InChI=1S/C23H26N2O2/c1-16-4-3-5-18(12-16)23-19(15-25-10-8-20(26)9-11-25)13-17-6-7-21(27-2)14-22(17)24-23/h3-7,12-14,20,26H,8-11,15H2,1-2H3
• InChIKey: IHDBJWIWLUAGNY-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-ol
• IUPAC传统名: 1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61796343
• LogD (pH = 7.4): 2.2455182
• Log P: 3.7791827
• 摩尔折射率: 108.5149 cm^3
• 极化性: 44.75514 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.65
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4