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

• ChemBase编号: 488276
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: c1(nnc(o1)CCC(=O)N1CCC(CC1)COC)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COCC1CCN(CC1)C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H28ClN3O3/c1-28-15-16-9-13-26(14-10-16)20(27)8-7-19-24-25-21(29-19)22(11-2-12-22)17-3-5-18(23)6-4-17/h3-6,16H,2,7-15H2,1H3
• InChIKey: UHKFVLFLTUBQLO-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-(methoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
• 别名: 1-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)-4-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6061018
• LogD (pH = 7.4): 2.606102
• Log P: 2.606102
• 摩尔折射率: 123.5628 cm^3
• 极化性: 43.07323 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -5.39
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6