2-{5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 334071
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,3)16-6-4-15(5-7-16)20(27)24-10-8-14(9-11-24)18-12-17(22-23-18)13-19(25)26/h4-7,12,14H,8-11,13H2,1-3H3,(H,22,23)(H,25,26)
• InChIKey: SOGASQVXQZZGID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: {5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0596237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8011589
• LogD (pH = 7.4): 0.13109714
• Log P: 3.2573137
• 摩尔折射率: 104.9588 cm^3
• 极化性: 39.52821 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.64
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5