1-({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)piperidin-4-ol

• ChemBase编号: 757183
• 分子式: C23H25ClN2O2
• 平均质量: 396.9098
• 单一同位素质量: 396.16045573
• SMILES: c1(c(nc2c(c1)cc(cc2)C)OCc1c(Cl)cccc1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1cc2cc(C)ccc2nc1OCc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN2O2/c1-16-6-7-22-18(12-16)13-19(14-26-10-8-20(27)9-11-26)23(25-22)28-15-17-4-2-3-5-21(17)24/h2-7,12-13,20,27H,8-11,14-15H2,1H3
• InChIKey: MCBFEPHTLHNBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl}methyl)piperidin-4-ol
• 别名: 1-({2-[(2-chlorobenzyl)oxy]-6-methyl-3-quinolinyl}methyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.417088
• LogD (pH = 7.4): 4.1417933
• Log P: 4.669082
• 摩尔折射率: 113.4816 cm^3
• 极化性: 45.1585 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: 4.36
• LOG S: -5.42
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5