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

• ChemBase编号: 402643
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H19N3O3S/c1-9-3-5-22-14(9)11-2-4-18(8-12(11)19)7-10-6-16-17-13(10)15(20)21/h3,5-6,11-12,19H,2,4,7-8H2,1H3,(H,16,17)(H,20,21)/t11-,12-/m1/s1
• InChIKey: FPBMIJNSHPCSMK-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8162522
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7666498
• LogD (pH = 7.4): -0.8498721
• Log P: -0.7674178
• 摩尔折射率: 85.2287 cm^3
• 极化性: 31.933954 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: -1.02
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4