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

• ChemBase编号: 448907
• 分子式: C19H20F3N3O3S
• 平均质量: 427.4406096
• 单一同位素质量: 427.11774718
• SMILES: o1c(nnc1CC)SCC(=O)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O3S/c1-2-15-23-24-18(28-15)29-11-16(26)25-9-3-4-13(10-25)17(27)12-5-7-14(8-6-12)19(20,21)22/h5-8,13H,2-4,9-11H2,1H3
• InChIKey: IFQHVEXZDMOXOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.352575
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7589178
• LogD (pH = 7.4): 2.7589178
• Log P: 2.7589178
• 摩尔折射率: 104.1499 cm^3
• 极化性: 38.216755 Å^3

Provided by Chembridge

• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.72