(2R,4S)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 566608
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3O3/c17-12-3-1-10(2-4-12)15-11(8-18-19-15)9-20-6-5-13(21)7-14(20)16(22)23/h1-4,8,13-14,21H,5-7,9H2,(H,18,19)(H,22,23)/t13-,14+/m0/s1
• InChIKey: PYMOSGAVXCWZJM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0027342
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8649885
• LogD (pH = 7.4): -0.87353194
• Log P: -0.8650728
• 摩尔折射率: 87.4113 cm^3
• 极化性: 34.778027 Å^3
• 极化表面积: 89.45 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: 3
• Log P: 0.61
• LOG S: -4.24
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4