(2R,4S)-4-hydroxy-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-2-carboxylic acid

• ChemBase编号: 370699
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H21N3O3/c21-15-6-9-19(16(10-15)17(22)23)11-13-4-1-2-5-14(13)12-20-8-3-7-18-20/h1-5,7-8,15-16,21H,6,9-12H2,(H,22,23)/t15-,16+/m0/s1
• InChIKey: NULFVJDHWMNAFT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0082251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6548517
• LogD (pH = 7.4): -1.6605564
• Log P: -1.654878
• 摩尔折射率: 97.6709 cm^3
• 极化性: 33.317745 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -3.39
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5