N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 482382
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C(C1C(=O)NCCN1C)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: CN(C(=O)CC1N(C)CCNC1=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H23N3O2/c1-12-4-6-13(7-5-12)11-19(3)15(20)10-14-16(21)17-8-9-18(14)2/h4-7,14H,8-11H2,1-3H3,(H,17,21)
• InChIKey: PHAKNMBKGUQCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-[(4-methylphenyl)methyl]acetamide
• 别名: N-methyl-N-(4-methylbenzyl)-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -0.79
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.85

JChem

• 摩尔折射率: 82.6213 cm^3
• 极化性: 31.878061 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.310255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38875246
• LogD (pH = 7.4): 0.65822965
• Log P: 0.7186176