(3R,4R)-4-ethyl-1-(4-methoxyquinoline-2-carbonyl)piperidine-3,4-diol

• ChemBase编号: 650139
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1(C(=O)c2nc3c(c(c2)OC)cccc3)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cc(OC)c2c(n1)cccc2
• InChI: InChI=1S/C18H22N2O4/c1-3-18(23)8-9-20(11-16(18)21)17(22)14-10-15(24-2)12-6-4-5-7-13(12)19-14/h4-7,10,16,21,23H,3,8-9,11H2,1-2H3/t16-,18-/m1/s1
• InChIKey: WLKNJPQFMRWZLH-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(4-methoxyquinoline-2-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(4-methoxyquinoline-2-carbonyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(4-methoxyquinolin-2-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0878192
• LogD (pH = 7.4): 1.087934
• Log P: 1.0879359
• 摩尔折射率: 88.9259 cm^3
• 极化性: 35.700855 Å^3
• 极化表面积: 82.89 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: 1.54
• LOG S: -2.92
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3