3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}urea

• ChemBase编号: 541405
• 分子式: C16H21F4N3OS
• 平均质量: 379.4160528
• 单一同位素质量: 379.13414619
• SMILES: c1(C(F)(F)F)c(NC(=O)NC2CCN(CC2)CCSC)c(F)ccc1
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)Nc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C16H21F4N3OS/c1-25-10-9-23-7-5-11(6-8-23)21-15(24)22-14-12(16(18,19)20)3-2-4-13(14)17/h2-4,11H,5-10H2,1H3,(H2,21,22,24)
• InChIKey: FPADUGKQEGOGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}urea
• IUPAC传统名: 3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}urea
• 别名: N-[2-fluoro-6-(trifluoromethyl)phenyl]-N'-{1-[2-(methylthio)ethyl]piperidin-4-yl}urea

理论计算性质

JChem

• Acid pKa: 10.869656
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.07477831
• LogD (pH = 7.4): 1.6344644
• Log P: 2.9408123
• 摩尔折射率: 93.2615 cm^3
• 极化性: 33.94885 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.56
• LOG S: -5.01
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6