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

• ChemBase编号: 672888
• 分子式: C18H26FN3O3S
• 平均质量: 383.4807432
• 单一同位素质量: 383.16789093
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C18H26FN3O3S/c1-25-14-5-4-13(15(19)10-14)12-22-8-7-21-18(24)16(22)11-17(23)20-6-3-9-26-2/h4-5,10,16H,3,6-9,11-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: ZHQQQDUKUGQNPG-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-[3-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.194549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.746674
• LogD (pH = 7.4): 0.97101945
• Log P: 0.9747872
• 摩尔折射率: 101.2003 cm^3
• 极化性: 39.081234 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -1.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7