5-methyl-4-(4-methylpyrimidine-5-carbonyl)-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 778487
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: N1(C(=O)CN(C(=O)c2c(ncnc2)C)C(C1)C)c1c(c2ccccc2)cccc1
• Canonical SMILES: O=C1CN(C(CN1c1ccccc1c1ccccc1)C)C(=O)c1cncnc1C
• InChI: InChI=1S/C23H22N4O2/c1-16-13-27(21-11-7-6-10-19(21)18-8-4-3-5-9-18)22(28)14-26(16)23(29)20-12-24-15-25-17(20)2/h3-12,15-16H,13-14H2,1-2H3
• InChIKey: WLZWIYMLFHGMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(4-methylpyrimidine-5-carbonyl)-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 5-methyl-4-(4-methylpyrimidine-5-carbonyl)-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-5-methyl-4-[(4-methyl-5-pyrimidinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.267054
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1477027
• LogD (pH = 7.4): 2.1477244
• Log P: 2.1477249
• 摩尔折射率: 111.2494 cm^3
• 极化性: 43.359543 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.61
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3