4-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-2-one

• ChemBase编号: 617836
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: N1(CC(=O)NCC1)Cc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CN1CCNC(=O)C1
• InChI: InChI=1S/C15H20N2O2/c1-12(2)11-19-14-5-3-4-13(8-14)9-17-7-6-16-15(18)10-17/h3-5,8H,1,6-7,9-11H2,2H3,(H,16,18)
• InChIKey: JGRNEXLHMBYRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-2-one
• IUPAC传统名: 4-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-2-one
• 别名: 4-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.059882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9046694
• LogD (pH = 7.4): 1.4410418
• Log P: 1.4547743
• 摩尔折射率: 75.3431 cm^3
• 极化性: 29.338966 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.34
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5