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

• ChemBase编号: 699279
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C14H22N4O3/c19-12-9-17(7-10-6-15-16-13(10)14(20)21)8-11(12)18-4-2-1-3-5-18/h6,11-12,19H,1-5,7-9H2,(H,15,16)(H,20,21)/t11-,12-/m0/s1
• InChIKey: PXUFNGGAZZZCDT-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6980753
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3807316
• LogD (pH = 7.4): -2.3505282
• Log P: -2.3461535
• 摩尔折射率: 78.9971 cm^3
• 极化性: 30.150902 Å^3
• 极化表面积: 92.69 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: 6
• 质子供体: 3
• Log P: -0.92
• LOG S: -0.56
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 4