3-phenyl-1-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}prop-2-en-1-one

• ChemBase编号: 96577
• 分子式: C19H18F3N3O
• 平均质量: 361.3609296
• 单一同位素质量: 361.14019687
• SMILES: N1(c2c(cccn2)C(F)(F)F)CCN(CC1)C(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C(F)(F)F)/C=C/c1ccccc1
• InChI: InChI=1S/C19H18F3N3O/c20-19(21,22)16-7-4-10-23-18(16)25-13-11-24(12-14-25)17(26)9-8-15-5-2-1-3-6-15/h1-10H,11-14H2
• InChIKey: KJGFAMOXNKPYLS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01314407
• PubChem SID: 162083226
• PubChem CID: 5709523

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4955254
• LogD (pH = 7.4): 3.7644503
• Log P: 3.7693691
• 摩尔折射率: 95.3544 cm^3
• 极化性: 34.384003 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