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

• ChemBase编号: 725042
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H18F3N3O2/c18-13-3-5-14(6-4-13)25-11-12-2-1-8-22(10-12)16(24)15-7-9-23(21-15)17(19)20/h3-7,9,12,17H,1-2,8,10-11H2
• InChIKey: RRCJRWNZHNANKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.308777
• LogD (pH = 7.4): 3.3087776
• Log P: 3.3087776
• 摩尔折射率: 96.3899 cm^3
• 极化性: 31.711065 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: 1.35
• LOG S: -2.93
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5