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

• ChemBase编号: 613820
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c2c(cc(C3(CCN(CC3)Cc3ccc(cc3)OCCO)O)cc2)ccc1C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C24H28N2O3/c1-18-2-5-20-16-21(6-9-23(20)25-18)24(28)10-12-26(13-11-24)17-19-3-7-22(8-4-19)29-15-14-27/h2-9,16,27-28H,10-15,17H2,1H3
• InChIKey: QLCYIKULFVJAMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.59955794
• LogD (pH = 7.4): 1.252245
• Log P: 2.3221955
• 摩尔折射率: 114.0955 cm^3
• 极化性: 45.76317 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