3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-[3-(benzyloxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 450356
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H27N3O5/c29-25(28-12-4-7-20(15-28)30-16-18-5-2-1-3-6-18)11-10-23-26-27-24(33-23)14-19-8-9-21-22(13-19)32-17-31-21/h1-3,5-6,8-9,13,20H,4,7,10-12,14-17H2
• InChIKey: YJLSEFUCCDYGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-[3-(benzyloxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-[3-(benzyloxy)piperidin-1-yl]propan-1-one
• 别名: 1-{3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-(benzyloxy)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2667227
• LogD (pH = 7.4): 2.2667227
• Log P: 2.2667227
• 摩尔折射率: 121.73 cm^3
• 极化性: 46.62025 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -4.28
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 8