(3R,4R)-1-(6,8-difluoro-2-methylquinolin-4-yl)-4-ethylpiperidine-3,4-diol

• ChemBase编号: 477780
• 分子式: C17H20F2N2O2
• 平均质量: 322.3497064
• 单一同位素质量: 322.14928433
• SMILES: c12c(N3C[C@H]([C@@](CC3)(O)CC)O)cc(nc1c(cc(c2)F)F)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1cc(C)nc2c1cc(F)cc2F
• InChI: InChI=1S/C17H20F2N2O2/c1-3-17(23)4-5-21(9-15(17)22)14-6-10(2)20-16-12(14)7-11(18)8-13(16)19/h6-8,15,22-23H,3-5,9H2,1-2H3/t15-,17-/m1/s1
• InChIKey: QEYBBEQEWPMSHT-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(6,8-difluoro-2-methylquinolin-4-yl)-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-(6,8-difluoro-2-methylquinolin-4-yl)-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-(6,8-difluoro-2-methylquinolin-4-yl)-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.384905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9352698
• LogD (pH = 7.4): 2.084294
• Log P: 2.0865824
• 摩尔折射率: 83.4158 cm^3
• 极化性: 32.58743 Å^3
• 极化表面积: 56.59 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.85
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2