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

• ChemBase编号: 686833
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)Cl
• InChI: InChI=1S/C17H18ClN3O3/c1-20-10-14(18)15(19-20)16(22)21-8-2-3-13(9-21)11-4-6-12(7-5-11)17(23)24/h4-7,10,13H,2-3,8-9H2,1H3,(H,23,24)
• InChIKey: MBNHUDOWDCUHJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2506937
• LogD (pH = 7.4): -0.4235125
• Log P: 2.6957192
• 摩尔折射率: 102.2308 cm^3
• 极化性: 34.125446 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: 1.88
• LOG S: -3.34
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3