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

• ChemBase编号: 676816
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: c1(nnc(o1)CCC(=O)N1C(CC)CCCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCC1CCCCN1C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H28ClN3O2/c1-2-18-6-3-4-15-26(18)20(27)12-11-19-24-25-21(28-19)22(13-5-14-22)16-7-9-17(23)10-8-16/h7-10,18H,2-6,11-15H2,1H3
• InChIKey: ZOBXSRNOXVMOBK-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-(2-ethylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-(2-ethylpiperidin-1-yl)propan-1-one
• 别名: 1-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)-2-ethylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9737782
• LogD (pH = 7.4): 3.9737787
• Log P: 3.9737787
• 摩尔折射率: 121.3541 cm^3
• 极化性: 42.3567 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -6.46
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5