N-[3-(methylsulfanyl)propyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 828300
• 分子式: C18H24F3N3O2S
• 平均质量: 403.4622696
• 单一同位素质量: 403.15413268
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O2S/c1-27-10-4-7-22-16(25)11-15-17(26)23-8-9-24(15)12-13-5-2-3-6-14(13)18(19,20)21/h2-3,5-6,15H,4,7-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: OTPJHHACCHDYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylsulfanyl)propyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[3-(methylsulfanyl)propyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-[3-(methylthio)propyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.610672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5359704
• LogD (pH = 7.4): 1.861347
• Log P: 1.867605
• 摩尔折射率: 100.4944 cm^3
• 极化性: 37.948944 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: 3.16
• LOG S: -2.26
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7