1-[(4-methanesulfonylphenyl)methyl]-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazine

• ChemBase编号: 548699
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: n1c(noc1C(C)C)N1CCN(Cc2ccc(S(=O)(=O)C)cc2)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-13(2)16-18-17(19-24-16)21-10-8-20(9-11-21)12-14-4-6-15(7-5-14)25(3,22)23/h4-7,13H,8-12H2,1-3H3
• InChIKey: XGMOTYMXCMONHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methanesulfonylphenyl)methyl]-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazine
• IUPAC传统名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-[(4-methanesulfonylphenyl)methyl]piperazine
• 别名: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-4-[4-(methylsulfonyl)benzyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1410224
• LogD (pH = 7.4): 2.2155516
• Log P: 2.2165895
• 摩尔折射率: 99.3571 cm^3
• 极化性: 37.624542 Å^3
• 极化表面积: 79.54 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: 6
• 质子供体: 0
• Log P: -0.09
• LOG S: -0.77
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5