3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 627086
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CCc1nnc(o1)CCC1CCCCC1
• InChI: InChI=1S/C24H34N4O3/c29-24(28-15-12-21(13-16-28)30-18-20-7-4-14-25-17-20)11-10-23-27-26-22(31-23)9-8-19-5-2-1-3-6-19/h4,7,14,17,19,21H,1-3,5-6,8-13,15-16,18H2
• InChIKey: NMLIRNNGAFLZBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 3-{[(1-{3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8205972
• LogD (pH = 7.4): 1.8799211
• Log P: 1.8807464
• 摩尔折射率: 119.6834 cm^3
• 极化性: 45.811623 Å^3
• 极化表面积: 81.35 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: 0.7
• LOG S: -4.89
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 9