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

• ChemBase编号: 710635
• 分子式: C17H23ClFN3O2S
• 平均质量: 387.8998232
• 单一同位素质量: 387.11835389
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H23ClFN3O2S/c1-25-8-2-5-20-16(23)10-15-17(24)21-6-7-22(15)11-12-3-4-13(18)14(19)9-12/h3-4,9,15H,2,5-8,10-11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: ZYJRWOXSEOXCDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.755655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6137849
• LogD (pH = 7.4): 1.7347128
• Log P: 1.7365031
• 摩尔折射率: 99.5419 cm^3
• 极化性: 38.479374 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -2.64
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7