(2R,4S)-4-hydroxy-1-[3-(pyridin-3-yl)propanoyl]piperidine-2-carboxylic acid

• ChemBase编号: 669503
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)C(=O)CCc1cnccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)CCc1cccnc1
• InChI: InChI=1S/C14H18N2O4/c17-11-5-7-16(12(8-11)14(19)20)13(18)4-3-10-2-1-6-15-9-10/h1-2,6,9,11-12,17H,3-5,7-8H2,(H,19,20)/t11-,12+/m0/s1
• InChIKey: HLYBALOFKKSLHE-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5364907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1687744
• LogD (pH = 7.4): -3.7052212
• Log P: -1.548575
• 摩尔折射率: 70.9795 cm^3
• 极化性: 27.68212 Å^3
• 极化表面积: 90.73 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: 5
• 质子供体: 2
• Log P: -1.29
• LOG S: -0.13
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4