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

• ChemBase编号: 429716
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(noc1c1ccc(CN2CCN(CC2)C)cc1)C1COCC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1onc(n1)C1CCOC1
• InChI: InChI=1S/C18H24N4O2/c1-21-7-9-22(10-8-21)12-14-2-4-15(5-3-14)18-19-17(20-24-18)16-6-11-23-13-16/h2-5,16H,6-13H2,1H3
• InChIKey: RWQMHOFMSNUNCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6780242
• LogD (pH = 7.4): 1.1108848
• Log P: 2.1462543
• 摩尔折射率: 104.9886 cm^3
• 极化性: 36.333225 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: 0.44
• LOG S: -0.96
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4