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

• ChemBase编号: 419461
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: n1c(oc(n1)CCC(=O)N1CCN(CC1)C1CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCC1)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O4/c26-20(25-11-9-24(10-12-25)16-3-1-2-4-16)8-7-19-22-23-21(29-19)15-5-6-17-18(13-15)28-14-27-17/h5-6,13,16H,1-4,7-12,14H2
• InChIKey: NITATPCWCSBGBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1121953
• LogD (pH = 7.4): 0.65584654
• Log P: 1.3928477
• 摩尔折射率: 117.265 cm^3
• 极化性: 41.58282 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.13
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5