methyl (2R,4S)-4-hydroxy-1-[(4-hydroxyquinolin-2-yl)methyl]piperidine-2-carboxylate

• ChemBase编号: 485350
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1nc2c(c(c1)O)cccc2
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C17H20N2O4/c1-23-17(22)15-9-12(20)6-7-19(15)10-11-8-16(21)13-4-2-3-5-14(13)18-11/h2-5,8,12,15,20H,6-7,9-10H2,1H3,(H,18,21)/t12-,15+/m0/s1
• InChIKey: IRWHBQCONLOXOA-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[(4-hydroxyquinolin-2-yl)methyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[(4-hydroxyquinolin-2-yl)methyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(4-hydroxyquinolin-2-yl)methyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.021253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9230913
• LogD (pH = 7.4): 1.0019016
• Log P: 1.0040971
• 摩尔折射率: 84.304 cm^3
• 极化性: 34.454777 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.53
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4