2-hydroxy-5-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 471856
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2cc(C(=O)O)c(cc2)O)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C19H25N3O3/c1-12(2)16-10-17(21-20-16)14-5-7-22(8-6-14)11-13-3-4-18(23)15(9-13)19(24)25/h3-4,9-10,12,14,23H,5-8,11H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: UWWUNJKURVJHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-hydroxy-5-{[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-hydroxy-5-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.198766
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9788933
• LogD (pH = 7.4): 0.9532291
• Log P: 0.9789813
• 摩尔折射率: 98.0582 cm^3
• 极化性: 36.87481 Å^3
• 极化表面积: 89.45 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: 5
• 质子供体: 3
• Log P: 3.12
• LOG S: -3.79
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 5