4-[(2,5-dimethylphenyl)methyl]-1-phenylpiperazin-2-one

• ChemBase编号: 560267
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N1(C(=O)CN(Cc2c(ccc(c2)C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C19H22N2O/c1-15-8-9-16(2)17(12-15)13-20-10-11-21(19(22)14-20)18-6-4-3-5-7-18/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: JTFDNADKRGIWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethylphenyl)methyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(2,5-dimethylphenyl)methyl]-1-phenylpiperazin-2-one
• 别名: 4-(2,5-dimethylbenzyl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.532856
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.450991
• LogD (pH = 7.4): 3.4876132
• Log P: 3.5463116
• 摩尔折射率: 90.1919 cm^3
• 极化性: 34.678745 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.38
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3