1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 568099
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)c(nn(c1)C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1cn(nc1C)C)C(=O)O)C
• InChI: InChI=1S/C17H25N3O3/c1-12(2)6-8-17(16(22)23)7-5-9-20(11-17)15(21)14-10-19(4)18-13(14)3/h6,10H,5,7-9,11H2,1-4H3,(H,22,23)
• InChIKey: LDANZHWMRHGYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(1,3-dimethylpyrazole-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.215427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52192885
• LogD (pH = 7.4): -1.195445
• Log P: 1.8306465
• 摩尔折射率: 100.3552 cm^3
• 极化性: 33.32877 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: 1.64
• LOG S: -2.93
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4