(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-ol

• ChemBase编号: 651669
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)nc2c(c(c1)C)cccc2
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C20H27N3O2/c1-14-12-20(21-17-5-3-2-4-16(14)17)23-11-8-18(19(25)13-23)22-9-6-15(24)7-10-22/h2-5,12,15,18-19,24-25H,6-11,13H2,1H3/t18-,19-/m1/s1
• InChIKey: SLXCWKYFLBCOSD-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(4-methyl-2-quinolinyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.163344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8822573
• LogD (pH = 7.4): 0.6181504
• Log P: 2.0013943
• 摩尔折射率: 100.0351 cm^3
• 极化性: 39.574326 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -0.78
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 2