5-methyl-1-(3-methylphenyl)-4-(3-phenylbenzoyl)piperazin-2-one

• ChemBase编号: 392738
• 分子式: C25H24N2O2
• 平均质量: 384.47026
• 单一同位素质量: 384.18377802
• SMILES: N1(C(=O)c2cc(c3ccccc3)ccc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C25H24N2O2/c1-18-8-6-13-23(14-18)27-16-19(2)26(17-24(27)28)25(29)22-12-7-11-21(15-22)20-9-4-3-5-10-20/h3-15,19H,16-17H2,1-2H3
• InChIKey: MIFIOVJNFHYVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(3-methylphenyl)-4-(3-phenylbenzoyl)piperazin-2-one
• IUPAC传统名: 5-methyl-1-(3-methylphenyl)-4-(3-phenylbenzoyl)piperazin-2-one
• 别名: 4-(3-biphenylylcarbonyl)-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• LogD (pH = 5.5): 4.453286
• LogD (pH = 7.4): 4.453286
• Log P: 4.453286
• 摩尔折射率: 115.0348 cm^3
• 极化性: 45.186615 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.279903
• 质子受体: 2
• 质子供体: 0

Provided by Chembridge

• Log P: 3.87
• LOG S: -5.31
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0