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

• ChemBase编号: 326777
• 分子式: C21H26F3N3O3
• 平均质量: 425.4446496
• 单一同位素质量: 425.19262637
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O3/c1-2-11-29-17-7-4-10-27(14-17)20(28)9-8-18-25-26-19(30-18)13-15-5-3-6-16(12-15)21(22,23)24/h3,5-6,12,17H,2,4,7-11,13-14H2,1H3
• InChIKey: KALXONSSNGUBGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.676195
• LogD (pH = 7.4): 2.676195
• Log P: 2.676195
• 摩尔折射率: 106.5968 cm^3
• 极化性: 39.37717 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -5.52
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6