methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate

• ChemBase编号: 637991
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: N1(C(=O)CCC(F)(F)F)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c1-24-15(23)12-2-4-13(5-3-12)20-8-10-21(11-9-20)14(22)6-7-16(17,18)19/h2-5H,6-11H2,1H3
• InChIKey: SKFCEVOJDMMHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate
• 别名: methyl 4-[4-(4,4,4-trifluorobutanoyl)-1-piperazinyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.494014
• LogD (pH = 7.4): 2.4940462
• Log P: 2.4940467
• 摩尔折射率: 82.8444 cm^3
• 极化性: 30.487005 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6