4-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 444994
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H21N3O4/c1-24-13-4-2-3-11(7-13)14-5-6-20(10-15(14)21)9-12-8-18-19-16(12)17(22)23/h2-4,7-8,14-15,21H,5-6,9-10H2,1H3,(H,18,19)(H,22,23)/t14-,15+/m0/s1
• InChIKey: YRKAUFZRGANZOX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[(3S*,4S*)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.796911
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3512332
• LogD (pH = 7.4): -1.4121687
• Log P: -1.352178
• 摩尔折射率: 89.7056 cm^3
• 极化性: 34.009106 Å^3
• 极化表面积: 98.68 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: 6
• 质子供体: 3
• Log P: -0.78
• LOG S: -0.95
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 5