2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 792378
• 分子式: C18H18F3N3O3S
• 平均质量: 413.4140296
• 单一同位素质量: 413.10209711
• SMILES: o1c(nnc1C)SCC(=O)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: Cc1nnc(o1)SCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O3S/c1-11-22-23-17(27-11)28-10-15(25)24-8-2-3-13(9-24)16(26)12-4-6-14(7-5-12)18(19,20)21/h4-7,13H,2-3,8-10H2,1H3
• InChIKey: QQYYECIHGWLZEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• 别名: (1-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-piperidinyl)[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.352575
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.058382
• LogD (pH = 7.4): 2.058382
• Log P: 2.058382
• 摩尔折射率: 99.523 cm^3
• 极化性: 36.405678 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -4.22
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5