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

• ChemBase编号: 847857
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)CN(C(=O)CN(CCOC)C)CC1)c1c(C)cccc1
• Canonical SMILES: COCCN(CC(=O)N1CCN(C(=O)C1)c1ccccc1C)C
• InChI: InChI=1S/C17H25N3O3/c1-14-6-4-5-7-15(14)20-9-8-19(13-17(20)22)16(21)12-18(2)10-11-23-3/h4-7H,8-13H2,1-3H3
• InChIKey: PYZUODBVXLQBRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.299722
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.042873
• LogD (pH = 7.4): 0.25821716
• Log P: 0.3798345
• 摩尔折射率: 89.2818 cm^3
• 极化性: 34.411243 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: 0.55
• LOG S: -2.0
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6