3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}urea

• ChemBase编号: 478491
• 分子式: C17H23F4N3O2
• 平均质量: 377.3770328
• 单一同位素质量: 377.17263987
• SMILES: C(c1cc(NC(=O)NCC2CN(CCC2)CCOC)c(cc1)F)(F)(F)F
• Canonical SMILES: COCCN1CCCC(C1)CNC(=O)Nc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C17H23F4N3O2/c1-26-8-7-24-6-2-3-12(11-24)10-22-16(25)23-15-9-13(17(19,20)21)4-5-14(15)18/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H2,22,23,25)
• InChIKey: BAFAMXSIVCMQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}urea
• 别名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.428123
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48436952
• LogD (pH = 7.4): 1.1905544
• Log P: 2.6036253
• 摩尔折射率: 91.8983 cm^3
• 极化性: 33.470036 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.61
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7