3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 653076
• 分子式: C18H22F3N3O2S
• 平均质量: 401.4463896
• 单一同位素质量: 401.13848262
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N1CCSCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCSCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2S/c19-18(20,21)14-3-1-2-13(10-14)12-24-5-4-22-17(26)15(24)11-16(25)23-6-8-27-9-7-23/h1-3,10,15H,4-9,11-12H2,(H,22,26)
• InChIKey: QOBFQBDSSKRSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-[3-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.657559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1688696
• LogD (pH = 7.4): 1.4393646
• Log P: 1.4442035
• 摩尔折射率: 98.9139 cm^3
• 极化性: 37.246727 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.13
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4