(2R,4S)-4-hydroxy-1-(quinolin-8-ylmethyl)piperidine-2-carboxylic acid

• ChemBase编号: 622482
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1c2ncccc2ccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1cccc2c1nccc2
• InChI: InChI=1S/C16H18N2O3/c19-13-6-8-18(14(9-13)16(20)21)10-12-4-1-3-11-5-2-7-17-15(11)12/h1-5,7,13-14,19H,6,8-10H2,(H,20,21)/t13-,14+/m0/s1
• InChIKey: YVLJFWNQIMSNNR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-(quinolin-8-ylmethyl)piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-(quinolin-8-ylmethyl)piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-(quinolin-8-ylmethyl)piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1429344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6499139
• LogD (pH = 7.4): -1.6528563
• Log P: -1.649497
• 摩尔折射率: 78.0762 cm^3
• 极化性: 31.754948 Å^3
• 极化表面积: 73.66 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: -0.16
• LOG S: -3.22
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3