(3R,4R)-1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 576809
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C(=O)(N1C[C@H]([C@H](N2CCC(CC2)O)CC1)O)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C23H31N3O3/c1-3-16-4-5-20-18(13-16)19(12-15(2)24-20)23(29)26-11-8-21(22(28)14-26)25-9-6-17(27)7-10-25/h4-5,12-13,17,21-22,27-28H,3,6-11,14H2,1-2H3/t21-,22-/m1/s1
• InChIKey: FGKOLXOUFCNRIO-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.160673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7958666
• LogD (pH = 7.4): -0.06334951
• Log P: 1.1728241
• 摩尔折射率: 113.3573 cm^3
• 极化性: 44.8703 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.86
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2