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

• ChemBase编号: 855803
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H22N2O3/c1-17-4-6-18(7-5-17)15-24-12-13-25(16-22(24)26)23(27)20-10-8-19(9-11-20)21-3-2-14-28-21/h2-11,14H,12-13,15-16H2,1H3
• InChIKey: YULNKDQGFPBWHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40421
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1634727
• LogD (pH = 7.4): 3.1634727
• Log P: 3.1634727
• 摩尔折射率: 107.8419 cm^3
• 极化性: 42.02436 Å^3
• 极化表面积: 53.76 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: 2.55
• LOG S: -4.11
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4