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

• ChemBase编号: 384539
• 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)n(ncc1Cl)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C17H18ClN3O3/c1-20-15(14(18)9-19-20)16(22)21-8-2-3-13(10-21)11-4-6-12(7-5-11)17(23)24/h4-7,9,13H,2-3,8,10H2,1H3,(H,23,24)
• InChIKey: XUGMNIAKCNMJJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 102.4803 cm^3
• 极化性: 34.125412 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
• Acid pKa: 4.067312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7848427
• LogD (pH = 7.4): -0.8893617
• Log P: 2.2298698

Provided by Chembridge

• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.34