4-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 493704
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C20H21N3O3/c24-18-12-23(11-16-10-21-22-19(16)20(25)26)8-7-17(18)15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9-10,17-18,24H,7-8,11-12H2,(H,21,22)(H,25,26)/t17-,18+/m0/s1
• InChIKey: IEJRSSUTZQNMRL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.793625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.20449325
• LogD (pH = 7.4): -0.25015402
• Log P: -0.20538314
• 摩尔折射率: 99.6926 cm^3
• 极化性: 38.951576 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: 0.47
• LOG S: -2.17
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4