4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 678342
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CN(CCOC)C)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: COCCN(CC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H27N3O3/c1-14-5-7-16(8-6-14)21-11-15(2)20(13-18(21)23)17(22)12-19(3)9-10-24-4/h5-8,15H,9-13H2,1-4H3
• InChIKey: FISGOFDSTFUTOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[N-(2-methoxyethyl)-N-methylglycyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.292835
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.625886
• LogD (pH = 7.4): 0.67489755
• Log P: 0.79640955
• 摩尔折射率: 93.7006 cm^3
• 极化性: 36.24886 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.52
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6