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

• ChemBase编号: 615484
• 分子式: C23H30ClN3O4
• 平均质量: 447.955
• 单一同位素质量: 447.19248414
• SMILES: c1(nnc(o1)CCC(=O)N1CCC(CC1)OCCOC)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H30ClN3O4/c1-29-15-16-30-19-9-13-27(14-10-19)21(28)8-7-20-25-26-22(31-20)23(11-2-12-23)17-3-5-18(24)6-4-17/h3-6,19H,2,7-16H2,1H3
• InChIKey: BIXDSNPGXONVIX-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-[4-(2-methoxyethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-[4-(2-methoxyethoxy)piperidin-1-yl]propan-1-one
• 别名: 1-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)-4-(2-methoxyethoxy)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0985255
• LogD (pH = 7.4): 2.0985258
• Log P: 2.0985258
• 摩尔折射率: 129.7883 cm^3
• 极化性: 45.629787 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.25
• LOG S: -5.1
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8