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

• ChemBase编号: 659276
• 分子式: C17H24F3N3O3
• 平均质量: 375.3859696
• 单一同位素质量: 375.1769763
• SMILES: c1(C(F)(F)F)cc(NC(=O)N2CCN(CC2)CCOC)ccc1OCC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1ccc(c(c1)C(F)(F)F)OCC
• InChI: InChI=1S/C17H24F3N3O3/c1-3-26-15-5-4-13(12-14(15)17(18,19)20)21-16(24)23-8-6-22(7-9-23)10-11-25-2/h4-5,12H,3,6-11H2,1-2H3,(H,21,24)
• InChIKey: VCJTUFNFHAPYDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.730354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78784347
• LogD (pH = 7.4): 2.0824733
• Log P: 2.2018921
• 摩尔折射率: 93.6702 cm^3
• 极化性: 34.40414 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.29
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7