4-[4-(furan-2-yl)benzoyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 778905
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: N1(C(=O)CN(C(=O)c2ccc(c3occc3)cc2)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1ccc(cc1)c1ccco1)c1ccccc1C
• InChI: InChI=1S/C23H22N2O3/c1-16-6-3-4-7-20(16)25-14-17(2)24(15-22(25)26)23(27)19-11-9-18(10-12-19)21-8-5-13-28-21/h3-13,17H,14-15H2,1-2H3
• InChIKey: PHJKZBXYLAJNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-2-yl)benzoyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[4-(furan-2-yl)benzoyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[4-(2-furyl)benzoyl]-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.2786
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5135329
• LogD (pH = 7.4): 3.5135329
• Log P: 3.5135329
• 摩尔折射率: 107.4257 cm^3
• 极化性: 42.01508 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.55
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3