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

• ChemBase编号: 622200
• 分子式: C16H29N3O2S
• 平均质量: 327.48536
• 单一同位素质量: 327.19804818
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)CC1CCCCC1
• Canonical SMILES: CSCCNC(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C16H29N3O2S/c1-22-10-8-17-15(20)11-14-16(21)18-7-9-19(14)12-13-5-3-2-4-6-13/h13-14H,2-12H2,1H3,(H,17,20)(H,18,21)
• InChIKey: YBLDHOJOGGSINC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.458098
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0551977
• LogD (pH = 7.4): 0.66080475
• Log P: 1.1636995
• 摩尔折射率: 90.9417 cm^3
• 极化性: 35.75173 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: 2.88
• LOG S: -1.73
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6