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

• ChemBase编号: 341973
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1c(noc1C)CN1CCN(CC2COCC2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C13H22N4O2/c1-11-14-13(15-19-11)9-17-5-3-16(4-6-17)8-12-2-7-18-10-12/h12H,2-10H2,1H3
• InChIKey: DNACWIHPUFLLMY-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-(oxolan-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(oxolan-3-ylmethyl)piperazine
• 别名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(tetrahydrofuran-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7180693
• LogD (pH = 7.4): -0.93970346
• Log P: 0.19893764
• 摩尔折射率: 73.812 cm^3
• 极化性: 27.927986 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.58
• LOG S: 0.36
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4