5-(4-ethylpiperazine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 855047
• 分子式: C20H26F3N3O2
• 平均质量: 397.4345496
• 单一同位素质量: 397.19771175
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)CC)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O2/c1-2-24-8-10-25(11-9-24)19(28)16-6-7-18(27)26(14-16)13-15-4-3-5-17(12-15)20(21,22)23/h3-5,12,16H,2,6-11,13-14H2,1H3
• InChIKey: AXFLSTBLNZEBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethylpiperazine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-(4-ethylpiperazine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-[(4-ethyl-1-piperazinyl)carbonyl]-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21284868
• LogD (pH = 7.4): 1.7018603
• Log P: 1.913946
• 摩尔折射率: 100.8421 cm^3
• 极化性: 37.824047 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.95
• LOG S: -1.75
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3