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

• ChemBase编号: 581566
• 分子式: C14H18F3N3O4
• 平均质量: 349.3056296
• 单一同位素质量: 349.12494073
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H18F3N3O4/c1-24-6-4-13(12(22)23)3-2-5-20(8-13)11(21)9-7-10(19-18-9)14(15,16)17/h7H,2-6,8H2,1H3,(H,18,19)(H,22,23)
• InChIKey: QEASYBAUHXJXSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0228133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29302308
• LogD (pH = 7.4): -1.9967046
• Log P: 1.1951711
• 摩尔折射率: 78.1062 cm^3
• 极化性: 28.536297 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.06
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6