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

• ChemBase编号: 788600
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C16H16N2O4/c19-11-7-8-18(14(9-11)16(21)22)15(20)13-6-5-10-3-1-2-4-12(10)17-13/h1-6,11,14,19H,7-9H2,(H,21,22)/t11-,14+/m0/s1
• InChIKey: UFTZKEZWDLBCMK-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-(quinoline-2-carbonyl)piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-(quinoline-2-carbonyl)piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-(quinolin-2-ylcarbonyl)piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6298616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0444595
• LogD (pH = 7.4): -2.5098877
• Log P: 0.8227424
• 摩尔折射率: 78.0333 cm^3
• 极化性: 31.244566 Å^3
• 极化表面积: 90.73 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.63
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 2