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

• ChemBase编号: 700974
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1(ncc(c1)CN1[C@@H](C(=O)O)C[C@H](CC1)O)c1ccccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-14-6-7-18(15(8-14)16(21)22)10-12-9-17-19(11-12)13-4-2-1-3-5-13/h1-5,9,11,14-15,20H,6-8,10H2,(H,21,22)/t14-,15+/m0/s1
• InChIKey: PBKAFZNIFUSYTG-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4045285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7168967
• LogD (pH = 7.4): -1.744832
• Log P: -1.7167075
• 摩尔折射率: 82.5166 cm^3
• 极化性: 32.22361 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.48
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4