4-(2-methylphenoxy)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 666367
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C17H18F3N3O2/c1-11-4-2-3-5-14(11)25-12-6-8-23(9-7-12)16(24)13-10-15(22-21-13)17(18,19)20/h2-5,10,12H,6-9H2,1H3,(H,21,22)
• InChIKey: FGDZNSDYYDNMHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(2-methylphenoxy)-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 4-(2-methylphenoxy)-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.339439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.924142
• LogD (pH = 7.4): 2.878713
• Log P: 2.9247549
• 摩尔折射率: 87.1218 cm^3
• 极化性: 31.66913 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.86
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4