2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(methylsulfanyl)ethyl]acetamide

• ChemBase编号: 331511
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CSCCNC(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H29N3O2S/c1-29-15-13-24-22(27)16-21-23(28)25-12-14-26(21)17-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: MWAJNNNWOZWFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(methylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(methylsulfanyl)ethyl]acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-[2-(methylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.372933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59515774
• LogD (pH = 7.4): 2.2217007
• Log P: 2.5613272
• 摩尔折射率: 119.1309 cm^3
• 极化性: 46.37909 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.76
• LOG S: -2.85
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8