(2R,4S)-4-hydroxy-1-[(6-phenoxypyridin-3-yl)methyl]piperidine-2-carboxylic acid

• ChemBase编号: 704167
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1cnc(Oc2ccccc2)cc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C18H20N2O4/c21-14-8-9-20(16(10-14)18(22)23)12-13-6-7-17(19-11-13)24-15-4-2-1-3-5-15/h1-7,11,14,16,21H,8-10,12H2,(H,22,23)/t14-,16+/m0/s1
• InChIKey: DHZGCMMBIZZJJV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-[(6-phenoxypyridin-3-yl)methyl]piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[(6-phenoxypyridin-3-yl)methyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-[(6-phenoxypyridin-3-yl)methyl]piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.91213965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.92829454
• LogD (pH = 7.4): -0.9716499
• Log P: -0.92790943
• 摩尔折射率: 88.5523 cm^3
• 极化性: 34.58734 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -4.14
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5