(2R,4S)-4-hydroxy-1-(2-methoxyquinoline-4-carbonyl)piperidine-2-carboxylic acid

• ChemBase编号: 539504
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: N1(C(=O)c2c3c(nc(c2)OC)cccc3)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C17H18N2O5/c1-24-15-9-12(11-4-2-3-5-13(11)18-15)16(21)19-7-6-10(20)8-14(19)17(22)23/h2-5,9-10,14,20H,6-8H2,1H3,(H,22,23)/t10-,14+/m0/s1
• InChIKey: NXGKCQNUMAXSBS-IINYFYTJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-(2-methoxyquinoline-4-carbonyl)piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-(2-methoxyquinoline-4-carbonyl)piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-[(2-methoxyquinolin-4-yl)carbonyl]piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.527475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0930121
• LogD (pH = 7.4): -2.4937816
• Log P: 0.8736783
• 摩尔折射率: 85.182 cm^3
• 极化性: 33.780685 Å^3
• 极化表面积: 99.96 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: 6
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.2
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 3