1-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-3-carboxamide

• ChemBase编号: 641937
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: c1(nnc(o1)CCC(=O)N1CC(C(=O)N)CCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN4O3/c22-16-6-4-15(5-7-16)21(10-2-11-21)20-25-24-17(29-20)8-9-18(27)26-12-1-3-14(13-26)19(23)28/h4-7,14H,1-3,8-13H2,(H2,23,28)
• InChIKey: ZWFALFFUFNHZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-3-carboxamide
• 别名: 1-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.292064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6063905
• LogD (pH = 7.4): 1.6063906
• Log P: 1.6063906
• 摩尔折射率: 120.3194 cm^3
• 极化性: 41.78171 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -4.23
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6