(2R,4S)-1-(3-chloro-4-hydroxybenzoyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 774693
• 分子式: C13H14ClNO5
• 平均质量: 299.70696
• 单一同位素质量: 299.05605023
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C13H14ClNO5/c14-9-5-7(1-2-11(9)17)12(18)15-4-3-8(16)6-10(15)13(19)20/h1-2,5,8,10,16-17H,3-4,6H2,(H,19,20)/t8-,10+/m0/s1
• InChIKey: BNBRMQNKDOPEPX-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-(3-chloro-4-hydroxybenzoyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-(3-chloro-4-hydroxybenzoyl)-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-(3-chloro-4-hydroxybenzoyl)-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.24736
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6677891
• LogD (pH = 7.4): -3.4266355
• Log P: 0.5797168
• 摩尔折射率: 71.2697 cm^3
• 极化性: 27.301456 Å^3
• 极化表面积: 98.07 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: 3
• Log P: 0.02
• LOG S: -0.82
• 极化表面积: 98.07 Å^2
• 可自由旋转的化学键: 2