1-[(4-methylphenyl)methyl]-4-(2-phenylpyrimidine-5-carbonyl)piperazin-2-one

• ChemBase编号: 393727
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: N1(C(=O)c2cnc(nc2)c2ccccc2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C23H22N4O2/c1-17-7-9-18(10-8-17)15-26-11-12-27(16-21(26)28)23(29)20-13-24-22(25-14-20)19-5-3-2-4-6-19/h2-10,13-14H,11-12,15-16H2,1H3
• InChIKey: OSGVCATXPFUBAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-(2-phenylpyrimidine-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-(2-phenylpyrimidine-5-carbonyl)piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[(2-phenyl-5-pyrimidinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404142
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9024687
• LogD (pH = 7.4): 2.9024713
• Log P: 2.9024713
• 摩尔折射率: 122.3902 cm^3
• 极化性: 42.695175 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.45
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4