2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(methylsulfanyl)ethyl]acetamide

• ChemBase编号: 674773
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1ccc(cc1)C
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C17H25N3O2S/c1-13-3-5-14(6-4-13)12-20-9-7-19-17(22)15(20)11-16(21)18-8-10-23-2/h3-6,15H,7-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: OAQXKTUNFQKZHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.365075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17048433
• LogD (pH = 7.4): 1.2255746
• Log P: 1.2873107
• 摩尔折射率: 94.8505 cm^3
• 极化性: 36.780952 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -1.78
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6