3-ethyl-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 653668
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CC)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCCC(C1)(CC)C(=O)O
• InChI: InChI=1S/C15H23N3O3/c1-4-15(14(20)21)7-6-8-17(10-15)13(19)12-9-16-18(5-2)11(12)3/h9H,4-8,10H2,1-3H3,(H,20,21)
• InChIKey: CFDDKOMUMVAMDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-(1-ethyl-5-methylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9863267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04002503
• LogD (pH = 7.4): -1.6832069
• Log P: 1.4850687
• 摩尔折射率: 91.0614 cm^3
• 极化性: 29.912529 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: 0.9
• LOG S: -2.11
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4