(3S,4S)-1-(7-chloro-4-hydroxyquinoline-3-carbonyl)piperidine-3,4-diol

• ChemBase编号: 819536
• 分子式: C15H15ClN2O4
• 平均质量: 322.7436
• 单一同位素质量: 322.07203465
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)O)O)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1cnc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C15H15ClN2O4/c16-8-1-2-9-11(5-8)17-6-10(14(9)21)15(22)18-4-3-12(19)13(20)7-18/h1-2,5-6,12-13,19-20H,3-4,7H2,(H,17,21)/t12-,13-/m0/s1
• InChIKey: CUJPNSASKANDPH-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(7-chloro-4-hydroxyquinoline-3-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(7-chloro-4-hydroxyquinoline-3-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(7-chloro-4-hydroxyquinolin-3-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.882486
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0069422
• LogD (pH = 7.4): 0.9933679
• Log P: 1.0071372
• 摩尔折射率: 80.4582 cm^3
• 极化性: 32.02033 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.0
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 1