5-(3-propyl-1,2,4-oxadiazol-5-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 392973
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(C(F)(F)F)ccc2)onc1CCC
• Canonical SMILES: CCCc1noc(n1)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-2-4-15-22-17(26-23-15)13-7-8-16(25)24(11-13)10-12-5-3-6-14(9-12)18(19,20)21/h3,5-6,9,13H,2,4,7-8,10-11H2,1H3
• InChIKey: GFDZDTOYVILHSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-propyl-1,2,4-oxadiazol-5-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-(3-propyl-1,2,4-oxadiazol-5-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-(3-propyl-1,2,4-oxadiazol-5-yl)-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.876192
• LogD (pH = 7.4): 3.8761923
• Log P: 3.8761923
• 摩尔折射率: 90.7512 cm^3
• 极化性: 33.171925 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.2
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6