2-(4-ethylpiperazin-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 841617
• 分子式: C21H28F3N3O2
• 平均质量: 411.4611296
• 单一同位素质量: 411.21336181
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O2/c1-2-25-10-12-26(13-11-25)15-19(28)27-9-3-4-17(14-27)20(29)16-5-7-18(8-6-16)21(22,23)24/h5-8,17H,2-4,9-15H2,1H3
• InChIKey: LOXSGRKDXXAGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethanone
• 别名: {1-[(4-ethyl-1-piperazinyl)acetyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.354275
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6664909
• LogD (pH = 7.4): 2.1591015
• Log P: 2.3735955
• 摩尔折射率: 106.5057 cm^3
• 极化性: 39.997467 Å^3
• 极化表面积: 43.86 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -1.73
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4