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

• ChemBase编号: 364821
• 分子式: C20H25F3N4O2
• 平均质量: 410.4333096
• 单一同位素质量: 410.19296072
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O2/c1-14(2)26-8-10-27(11-9-26)19(28)7-6-17-24-25-18(29-17)13-15-4-3-5-16(12-15)20(21,22)23/h3-5,12,14H,6-11,13H2,1-2H3
• InChIKey: MJJRAPSPDRZJBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(propan-2-yl)piperazin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC传统名: 1-(4-isopropylpiperazin-1-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• 别名: 1-isopropyl-4-(3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.099076666
• LogD (pH = 7.4): 1.5792414
• Log P: 1.9987781
• 摩尔折射率: 104.287 cm^3
• 极化性: 38.330753 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.67
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5