3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-(3,4-dimethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 471639
• 分子式: C21H27ClN4O2
• 平均质量: 402.91768
• 单一同位素质量: 402.1822538
• SMILES: c1(nnc(o1)CCC(=O)N1CC(N(CC1)C)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CN1CCN(CC1C)C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN4O2/c1-15-14-26(13-12-25(15)2)19(27)9-8-18-23-24-20(28-18)21(10-3-11-21)16-4-6-17(22)7-5-16/h4-7,15H,3,8-14H2,1-2H3
• InChIKey: QSTHUHSPOXHHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-(3,4-dimethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-(3,4-dimethylpiperazin-1-yl)propan-1-one
• 别名: 4-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)-1,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60999924
• LogD (pH = 7.4): 2.17551
• Log P: 2.4480097
• 摩尔折射率: 120.7382 cm^3
• 极化性: 42.049397 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.83
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5