3-(3-methylbut-2-en-1-yl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 423316
• 分子式: C16H20F3N3O3
• 平均质量: 359.3435096
• 单一同位素质量: 359.14567618
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(C(=O)O)(CC=C(C)C)CCC1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C16H20F3N3O3/c1-10(2)4-6-15(14(24)25)5-3-7-22(9-15)13(23)11-8-12(21-20-11)16(17,18)19/h4,8H,3,5-7,9H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: AMMVHLFLVGNZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbut-2-en-1-yl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methylbut-2-en-1-yl)-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methyl-2-buten-1-yl)-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1983614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4384742
• LogD (pH = 7.4): -0.3212977
• Log P: 2.7593002
• 摩尔折射率: 86.0269 cm^3
• 极化性: 31.092115 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5