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

• ChemBase编号: 403473
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: c1(c(OCC(=C)C)c(OC)ccc1)CN1CC(=O)NCC1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN1CCNC(=O)C1
• InChI: InChI=1S/C16H22N2O3/c1-12(2)11-21-16-13(5-4-6-14(16)20-3)9-18-8-7-17-15(19)10-18/h4-6H,1,7-11H2,2-3H3,(H,17,19)
• InChIKey: IFVBUFYMGORBOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.083185
• LogD (pH = 7.4): 1.2936344
• Log P: 1.2971029
• 摩尔折射率: 81.8063 cm^3
• 极化性: 31.85796 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.818341

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.34
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6