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

• ChemBase编号: 735188
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C(C(=O)NCC1)C)Cc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1CN1CCNC(=O)C1C
• InChI: InChI=1S/C16H22N2O2/c1-12(2)11-20-15-7-5-4-6-14(15)10-18-9-8-17-16(19)13(18)3/h4-7,13H,1,8-11H2,2-3H3,(H,17,19)
• InChIKey: NXTAQCFWUZUGQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009688
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4147122
• LogD (pH = 7.4): 2.0070875
• Log P: 2.0235386
• 摩尔折射率: 79.837 cm^3
• 极化性: 31.182314 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: 3.15
• LOG S: -3.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5