3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 826738
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: n1c(oc(n1)CCC(=O)N1CCC(Oc2c(C)cccc2)CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C23H31N3O3/c1-17-7-5-6-10-20(17)28-19-13-15-26(16-14-19)22(27)12-11-21-24-25-23(29-21)18-8-3-2-4-9-18/h5-7,10,18-19H,2-4,8-9,11-16H2,1H3
• InChIKey: CUSRGMWSBHXWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanoyl]-4-(2-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.945222
• LogD (pH = 7.4): 2.9452221
• Log P: 2.9452221
• 摩尔折射率: 112.6015 cm^3
• 极化性: 42.933884 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 1.78
• LOG S: -5.67
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6