3-methyl-4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 329954
• 分子式: C16H22F3N3O
• 平均质量: 329.3605896
• 单一同位素质量: 329.171497
• SMILES: N1(c2nc(cc(C(F)(F)F)c2)C)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)c1nc(C)cc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H22F3N3O/c1-10(2)9-21-5-6-22(12(4)15(21)23)14-8-13(16(17,18)19)7-11(3)20-14/h7-8,10,12H,5-6,9H2,1-4H3
• InChIKey: KAALJJUIFFDLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.691492
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0326037
• LogD (pH = 7.4): 3.140836
• Log P: 3.2272286
• 摩尔折射率: 83.1777 cm^3
• 极化性: 30.493141 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3