2-methyl-1-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propan-1-one

• ChemBase编号: 96576
• 分子式: C14H18F3N3O
• 平均质量: 301.3074296
• 单一同位素质量: 301.14019687
• SMILES: N1(c2c(cccn2)C(F)(F)F)CCN(CC1)C(=O)C(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C(F)(F)F)C(C)C
• InChI: InChI=1S/C14H18F3N3O/c1-10(2)13(21)20-8-6-19(7-9-20)12-11(14(15,16)17)4-3-5-18-12/h3-5,10H,6-9H2,1-2H3
• InChIKey: WQUFLQBLNLFUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-1-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propan-1-one
• 别名: 2-methyl-1-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}propan-1-one

登记号

• MDL号: MFCD01314401
• PubChem SID: 162083225
• PubChem CID: 2781743

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3796597
• LogD (pH = 7.4): 2.648541
• Log P: 2.6534593
• 摩尔折射率: 74.1396 cm^3
• 极化性: 26.937817 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true