N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 534853
• 分子式: C15H19F4N3O2
• 平均质量: 349.3238728
• 单一同位素质量: 349.14133974
• SMILES: C(=O)(N1CCN(CC1)CCOC)Nc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C15H19F4N3O2/c1-24-10-9-21-5-7-22(8-6-21)14(23)20-12-4-2-3-11(13(12)16)15(17,18)19/h2-4H,5-10H2,1H3,(H,20,23)
• InChIKey: VSQAXKVIQNLJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
• 别名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.325369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79199564
• LogD (pH = 7.4): 2.0404632
• Log P: 2.1454573
• 摩尔折射率: 82.6748 cm^3
• 极化性: 29.859251 Å^3
• 极化表面积: 44.81 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: 1.91
• LOG S: -3.38
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5