(2R,4S)-1-[(2-carboxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 830249
• 分子式: C14H17NO5
• 平均质量: 279.28848
• 单一同位素质量: 279.11067265
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1c(C(=O)O)cccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C14H17NO5/c16-10-5-6-15(12(7-10)14(19)20)8-9-3-1-2-4-11(9)13(17)18/h1-4,10,12,16H,5-8H2,(H,17,18)(H,19,20)/t10-,12+/m0/s1
• InChIKey: RPKGADZAXLZIJJ-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[(2-carboxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[(2-carboxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-(2-carboxybenzyl)-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1107088
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.4590673
• LogD (pH = 7.4): -5.6049037
• Log P: -2.217177
• 摩尔折射率: 71.4111 cm^3
• 极化性: 27.543932 Å^3
• 极化表面积: 98.07 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: 3
• Log P: -0.6
• LOG S: -2.79
• 极化表面积: 98.07 Å^2
• 可自由旋转的化学键: 4