1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 568778
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1c(noc1C)CN1CCN(Cc2sc(cc2)C2OCCC2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H24N4O2S/c1-13-18-17(19-23-13)12-21-8-6-20(7-9-21)11-14-4-5-16(24-14)15-3-2-10-22-15/h4-5,15H,2-3,6-12H2,1H3
• InChIKey: HKDQONMMQGJSHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5358696
• LogD (pH = 7.4): 2.0565696
• Log P: 2.2897115
• 摩尔折射率: 95.2832 cm^3
• 极化性: 36.17563 Å^3
• 极化表面积: 54.63 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: 0.59
• LOG S: -1.24
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5