4-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 486990
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)n(ncc1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C17H19N3O3/c1-19-15(8-9-18-19)16(21)20-10-2-3-14(11-20)12-4-6-13(7-5-12)17(22)23/h4-9,14H,2-3,10-11H2,1H3,(H,22,23)
• InChIKey: XBGHKVAIMIENRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18078537
• LogD (pH = 7.4): -1.4934064
• Log P: 1.6258253
• 摩尔折射率: 97.6755 cm^3
• 极化性: 32.16425 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: 0.42
• LOG S: -1.84
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3