3-methyl-1-(2-methylpropyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-2-one

• ChemBase编号: 454602
• 分子式: C15H20F3N3O
• 平均质量: 315.3340096
• 单一同位素质量: 315.15584694
• SMILES: N1(C(C(=O)N(CC1)CC(C)C)C)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C15H20F3N3O/c1-10(2)9-20-6-7-21(11(3)14(20)22)13-5-4-12(8-19-13)15(16,17)18/h4-5,8,10-11H,6-7,9H2,1-3H3
• InChIKey: KTWMIARVIBSYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.691507
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9460397
• LogD (pH = 7.4): 3.0935812
• Log P: 3.0958586
• 摩尔折射率: 78.5862 cm^3
• 极化性: 28.748991 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: 3.64
• LOG S: -4.61
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4