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

• ChemBase编号: 315897
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C17H24FN3O3S/c1-24-13-4-3-12(14(18)9-13)11-21-7-5-20-17(23)15(21)10-16(22)19-6-8-25-2/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: GYVYYCUCDVJSAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.252617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53080726
• LogD (pH = 7.4): 0.75515294
• Log P: 0.75892
• 摩尔折射率: 96.4889 cm^3
• 极化性: 37.249844 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -1.47
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6