1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 619940
• 分子式: C17H16F5N3O2
• 平均质量: 389.319856
• 单一同位素质量: 389.11626787
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: FC(n1ccc(n1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H16F5N3O2/c18-16(19)25-9-6-14(23-25)15(26)24-7-4-12(5-8-24)27-13-3-1-2-11(10-13)17(20,21)22/h1-3,6,9-10,12,16H,4-5,7-8H2
• InChIKey: GSVTWLWFRLBTJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5417662
• LogD (pH = 7.4): 3.5417666
• Log P: 3.5417666
• 摩尔折射率: 97.428 cm^3
• 极化性: 31.48447 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.69
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5