(2R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 634527
• 分子式: C14H16ClNO5
• 平均质量: 313.73354
• 单一同位素质量: 313.0717003
• SMILES: N1(C(=O)Cc2cc(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)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C14H16ClNO5/c15-10-5-8(1-2-12(10)18)6-13(19)16-4-3-9(17)7-11(16)14(20)21/h1-2,5,9,11,17-18H,3-4,6-7H2,(H,20,21)/t9-,11+/m0/s1
• InChIKey: IEBNXONQAUYUQZ-GXSJLCMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.455345
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4762554
• LogD (pH = 7.4): -2.939057
• Log P: 0.55988216
• 摩尔折射率: 75.3211 cm^3
• 极化性: 29.317938 Å^3
• 极化表面积: 98.07 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: 3
• Log P: 1.05
• LOG S: -1.81
• 极化表面积: 98.07 Å^2
• 可自由旋转的化学键: 3