(2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 434081
• 分子式: C13H16ClNO4
• 平均质量: 285.72344
• 单一同位素质量: 285.07678568
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C13H16ClNO4/c14-9-1-2-12(17)8(5-9)7-15-4-3-10(16)6-11(15)13(18)19/h1-2,5,10-11,16-17H,3-4,6-7H2,(H,18,19)/t10-,11+/m0/s1
• InChIKey: GFQDQIKEOSJQOQ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-(5-chloro-2-hydroxybenzyl)-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.173429
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5078967
• LogD (pH = 7.4): -1.6701281
• Log P: -1.5059978
• 摩尔折射率: 70.9406 cm^3
• 极化性: 27.694649 Å^3
• 极化表面积: 81.0 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: 0.25
• LOG S: -2.98
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 3