1-{[2-(2-hydroxyethoxy)phenyl]methyl}-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 344947
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c2c(cc(C3(CCN(Cc4c(OCCO)cccc4)CC3)O)cc2)ccc1C
• Canonical SMILES: OCCOc1ccccc1CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C24H28N2O3/c1-18-6-7-19-16-21(8-9-22(19)25-18)24(28)10-12-26(13-11-24)17-20-4-2-3-5-23(20)29-15-14-27/h2-9,16,27-28H,10-15,17H2,1H3
• InChIKey: BMXMURGOGQOIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-hydroxyethoxy)phenyl]methyl}-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-{[2-(2-hydroxyethoxy)phenyl]methyl}-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[2-(2-hydroxyethoxy)benzyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.9314165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42693162
• LogD (pH = 7.4): 1.4406736
• Log P: 2.3221955
• 摩尔折射率: 114.0955 cm^3
• 极化性: 45.763416 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.33
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6