4-[1-(trimethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 792543
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)c(nn(c1C)C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H23N3O3/c1-12-17(13(2)21(3)20-12)18(23)22-10-4-5-16(11-22)14-6-8-15(9-7-14)19(24)25/h6-9,16H,4-5,10-11H2,1-3H3,(H,24,25)
• InChIKey: OPDDYZQDJWNUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(trimethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(trimethylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0802503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.591246
• LogD (pH = 7.4): -1.0824807
• Log P: 1.8692878
• 摩尔折射率: 107.5392 cm^3
• 极化性: 35.67834 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.36
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3