2-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 463284
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C24H28N2O3/c27-18-24(12-15-29-20-6-2-1-3-7-20)10-13-26(14-11-24)17-19-16-23(28)21-8-4-5-9-22(21)25-19/h1-9,16,27H,10-15,17-18H2,(H,25,28)
• InChIKey: GXLHQQVGJVCUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 2-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)-1-piperidinyl]methyl}-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.043347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5154699
• LogD (pH = 7.4): 3.0675938
• Log P: 3.3489068
• 摩尔折射率: 113.7107 cm^3
• 极化性: 45.83664 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.76
• LOG S: -3.7
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7