4-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 638705
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H19N3O5/c21-13-8-20(7-11-6-18-19-16(11)17(22)23)4-3-12(13)10-1-2-14-15(5-10)25-9-24-14/h1-2,5-6,12-13,21H,3-4,7-9H2,(H,18,19)(H,22,23)/t12-,13+/m0/s1
• InChIKey: WNZGPYLPZJBGTC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7984369
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.5700387
• LogD (pH = 7.4): -1.6413349
• Log P: -1.5708765
• 摩尔折射率: 89.0093 cm^3
• 极化性: 34.005505 Å^3
• 极化表面积: 107.91 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: 7
• 质子供体: 3
• Log P: -1.14
• LOG S: -0.75
• 极化表面积: 107.91 Å^2
• 可自由旋转的化学键: 4