1-(3-methylpyridin-2-yl)-4-{[1-(trifluoromethyl)cyclopropyl]methyl}piperazine

• ChemBase编号: 611167
• 分子式: C15H20F3N3
• 平均质量: 299.3346096
• 单一同位素质量: 299.16093232
• SMILES: C1(C(F)(F)F)(CC1)CN1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)CC1(CC1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3/c1-12-3-2-6-19-13(12)21-9-7-20(8-10-21)11-14(4-5-14)15(16,17)18/h2-3,6H,4-5,7-11H2,1H3
• InChIKey: DFZMMSYBVWTICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-{[1-(trifluoromethyl)cyclopropyl]methyl}piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-{[1-(trifluoromethyl)cyclopropyl]methyl}piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-{[1-(trifluoromethyl)cyclopropyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5470811
• LogD (pH = 7.4): 3.205761
• Log P: 3.341621
• 摩尔折射率: 77.0071 cm^3
• 极化性: 28.196043 Å^3
• 极化表面积: 19.37 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: 1.81
• LOG S: -1.92
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4