(2R,4S)-4-hydroxy-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine-2-carboxylic acid

• ChemBase编号: 749942
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2[C@@H](C(=O)O)C[C@H](CC2)O)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C17H19N3O4/c1-10-3-2-4-11(7-10)15-13(9-18-19-15)16(22)20-6-5-12(21)8-14(20)17(23)24/h2-4,7,9,12,14,21H,5-6,8H2,1H3,(H,18,19)(H,23,24)/t12-,14+/m0/s1
• InChIKey: ZIJZQHDZDGNEML-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5920558
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7758998
• LogD (pH = 7.4): -2.2170322
• Log P: 1.1299185
• 摩尔折射率: 87.9768 cm^3
• 极化性: 34.159203 Å^3
• 极化表面积: 106.52 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: 0.97
• LOG S: -2.43
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 3