4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 586831
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ccccc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H30N4O2/c1-19-7-9-20(10-8-19)18-28-12-11-25-24(30)22(28)17-23(29)27-15-13-26(14-16-27)21-5-3-2-4-6-21/h2-10,22H,11-18H2,1H3,(H,25,30)
• InChIKey: YPUKLCPFKFEBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(4-methylbenzyl)-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-2-piperazinone

理论计算性质

Provided by Chembridge

• Log P: 2.81
• LOG S: -2.66
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 119.1699 cm^3
• 极化性: 45.569454 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.251846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3795439
• LogD (pH = 7.4): 2.401029
• Log P: 2.4568574