N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 715675
• 分子式: C17H18F4N4O2
• 平均质量: 386.3440328
• 单一同位素质量: 386.13658872
• SMILES: C(=O)(N1CCC(Cc2nc(on2)C)CC1)Nc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)Nc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C17H18F4N4O2/c1-10-22-14(24-27-10)9-11-5-7-25(8-6-11)16(26)23-13-4-2-3-12(15(13)18)17(19,20)21/h2-4,11H,5-9H2,1H3,(H,23,26)
• InChIKey: KSUHDNGZJMEELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide
• 别名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.334518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4792814
• LogD (pH = 7.4): 3.4792337
• Log P: 3.4792824
• 摩尔折射率: 91.6337 cm^3
• 极化性: 32.29448 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.23
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4