4-[2-(dimethylamino)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 649684
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)CN(C(=O)CN(C)C)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: CN(CC(=O)N1CC(=O)N(CC1C)c1cccc(c1)C)C
• InChI: InChI=1S/C16H23N3O2/c1-12-6-5-7-14(8-12)19-9-13(2)18(11-16(19)21)15(20)10-17(3)4/h5-8,13H,9-11H2,1-4H3
• InChIKey: BQVFFGJFYVIVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(dimethylamino)acetyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-(N,N-dimethylglycyl)-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.289406
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.85690004
• LogD (pH = 7.4): 0.6316243
• Log P: 0.84338504
• 摩尔折射率: 82.6571 cm^3
• 极化性: 31.868422 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.64
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3