2-(3-methoxypropyl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 596953
• 分子式: C14H20F3N3O2
• 平均质量: 319.3227096
• 单一同位素质量: 319.15076156
• SMILES: c1(C(=O)N2C(CCCOC)CCCC2)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: COCCCC1CCCCN1C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H20F3N3O2/c1-22-8-4-6-10-5-2-3-7-20(10)13(21)11-9-12(19-18-11)14(15,16)17/h9-10H,2-8H2,1H3,(H,18,19)
• InChIKey: DBQLLBDCPINVSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.15
• LOG S: -2.51
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 76.4621 cm^3
• 极化性: 27.785637 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.335651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.198984
• LogD (pH = 7.4): 2.1531792
• Log P: 2.1996024