4-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-3-methylpiperazin-2-one

• ChemBase编号: 568666
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(Cc2c(cc(cc2)OCC=C)OCC=C)C(C(=O)NCC1)C
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CN1CCNC(=O)C1C
• InChI: InChI=1S/C18H24N2O3/c1-4-10-22-16-7-6-15(17(12-16)23-11-5-2)13-20-9-8-19-18(21)14(20)3/h4-7,12,14H,1-2,8-11,13H2,3H3,(H,19,21)
• InChIKey: HPOKTLQMKWJPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-3-methylpiperazin-2-one
• 别名: 4-[2,4-bis(allyloxy)benzyl]-3-methylpiperazin-2-one

理论计算性质

JChem

• 摩尔折射率: 91.1809 cm^3
• 极化性: 35.29714 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.749178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0162144
• LogD (pH = 7.4): 2.3473709
• Log P: 2.3537557

Provided by Chembridge

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.59