2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase编号: 774793
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c12c(c(cc(n1)CN1CCC(CN3CCCC3)(CC1)O)O)c(ccc2C)C
• Canonical SMILES: OC1(CCN(CC1)Cc1cc(O)c2c(n1)c(C)ccc2C)CN1CCCC1
• InChI: InChI=1S/C22H31N3O2/c1-16-5-6-17(2)21-20(16)19(26)13-18(23-21)14-24-11-7-22(27,8-12-24)15-25-9-3-4-10-25/h5-6,13,27H,3-4,7-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: VICFWNVKJLGUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol
• 别名: 2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.921226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0641675
• LogD (pH = 7.4): 0.20517968
• Log P: 1.7373463
• 摩尔折射率: 109.2371 cm^3
• 极化性: 43.569893 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.6
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4