ethyl 2-(4-{[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino}phenyl)acetate

• ChemBase编号: 631181
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: C(=O)(N1CCN(CC(F)(F)F)CC1)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C17H22F3N3O3/c1-2-26-15(24)11-13-3-5-14(6-4-13)21-16(25)23-9-7-22(8-10-23)12-17(18,19)20/h3-6H,2,7-12H2,1H3,(H,21,25)
• InChIKey: URHHTFDLIIXJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino}phenyl)acetate
• IUPAC传统名: ethyl 2-{4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonylamino]phenyl}acetate
• 别名: ethyl [4-({[4-(2,2,2-trifluoroethyl)piperazin-1-yl]carbonyl}amino)phenyl]acetate

理论计算性质

JChem

• 极化性: 33.83247 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.393769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2674086
• LogD (pH = 7.4): 2.2674282
• Log P: 2.2674289
• 摩尔折射率: 91.7166 cm^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.96