2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-1-[4-(4-fluorophenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 655209
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: n1(nc(cc1C)C(F)F)CC(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)Cn1nc(cc1C)C(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-12-10-16(18(20)21)22-24(12)11-17(25)23-8-6-15(7-9-23)26-14-4-2-13(19)3-5-14/h2-5,10,15,18H,6-9,11H2,1H3
• InChIKey: VJHQFCGMVQHKLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-1-[4-(4-fluorophenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-(4-fluorophenoxy)piperidin-1-yl]ethanone
• 别名: 1-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-4-(4-fluorophenoxy)piperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 47.36 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0600045
• LogD (pH = 7.4): 2.060017
• Log P: 2.0600173
• 摩尔折射率: 100.7422 cm^3
• 极化性: 33.635628 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5