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

• ChemBase编号: 557541
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: n1c(onc1CC1CC1)CN1CCN(CC2CC2)CC1
• Canonical SMILES: C1CN(CCN1CC1CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C15H24N4O/c1-2-12(1)9-14-16-15(20-17-14)11-19-7-5-18(6-8-19)10-13-3-4-13/h12-13H,1-11H2
• InChIKey: JJMGDNVVJGHNLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.78477323
• LogD (pH = 7.4): 1.00648
• Log P: 1.89151
• 摩尔折射率: 79.1346 cm^3
• 极化性: 30.166136 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -0.53
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6