4-{2-[4-(dimethylamino)phenyl]acetyl}-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 845196
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CN(C(=O)Cc2ccc(N(C)C)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H25N3O2/c1-16-6-4-5-7-19(16)24-13-12-23(15-21(24)26)20(25)14-17-8-10-18(11-9-17)22(2)3/h4-11H,12-15H2,1-3H3
• InChIKey: IVZQJJOOYKVLRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(dimethylamino)phenyl]acetyl}-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-[4-(dimethylamino)phenyl]acetyl}-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-{[4-(dimethylamino)phenyl]acetyl}-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.300913
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3833852
• LogD (pH = 7.4): 2.4763708
• Log P: 2.4776952
• 摩尔折射率: 103.9598 cm^3
• 极化性: 39.232628 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.14
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4