4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-6-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 637551
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)CN(CC1C)C/C=C/c1occc1)c1c(C)cccc1
• Canonical SMILES: CC1CN(C/C=C/c2ccco2)CC(=O)N1c1ccccc1C
• InChI: InChI=1S/C19H22N2O2/c1-15-7-3-4-10-18(15)21-16(2)13-20(14-19(21)22)11-5-8-17-9-6-12-23-17/h3-10,12,16H,11,13-14H2,1-2H3/b8-5+
• InChIKey: BBWIRUOSTLPDME-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-6-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(2E)-3-(2-furyl)-2-propen-1-yl]-6-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.509436
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8235712
• LogD (pH = 7.4): 3.1143157
• Log P: 3.1196277
• 摩尔折射率: 92.279 cm^3
• 极化性: 35.1159 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -3.05
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4