4-{1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 842514
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H21N3O3/c26-21(19-6-1-2-7-20(19)25-14-4-12-23-25)24-13-3-5-18(15-24)16-8-10-17(11-9-16)22(27)28/h1-2,4,6-12,14,18H,3,5,13,15H2,(H,27,28)
• InChIKey: VUEVRZPEEUDHQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.068781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9187027
• LogD (pH = 7.4): 0.2445513
• Log P: 3.3637826
• 摩尔折射率: 107.2563 cm^3
• 极化性: 40.63536 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.49
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4