(2R,4S)-4-hydroxy-1-[(8-methoxyquinolin-2-yl)methyl]piperidine-2-carboxylic acid

• ChemBase编号: 572235
• 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)O)C[C@H](CC1)O)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C17H20N2O4/c1-23-15-4-2-3-11-5-6-12(18-16(11)15)10-19-8-7-13(20)9-14(19)17(21)22/h2-6,13-14,20H,7-10H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: DOMTWOJUWXFMMV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-[(8-methoxyquinolin-2-yl)methyl]piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[(8-methoxyquinolin-2-yl)methyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-[(8-methoxyquinolin-2-yl)methyl]piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2622595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.709342
• LogD (pH = 7.4): -1.8046263
• Log P: -1.7084144
• 摩尔折射率: 84.0172 cm^3
• 极化性: 34.27826 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: 0.14
• LOG S: -3.69
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4