3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 525350
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(oc(n1)CCC(=O)N1CCN(c2nc(ccc2)C)CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(n1)C)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-16-6-5-9-18(22-16)25-12-14-26(15-13-25)20(27)11-10-19-23-24-21(28-19)17-7-3-2-4-8-17/h5-6,9,17H,2-4,7-8,10-15H2,1H3
• InChIKey: PMKGOGCQLCYRKX-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-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)propanoyl]-4-(6-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51548994
• LogD (pH = 7.4): 1.8205198
• Log P: 2.0259845
• 摩尔折射率: 108.8728 cm^3
• 极化性: 40.6684 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -5.21
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5