4,4,4-trifluoro-1-[4-(naphthalen-2-yl)piperazin-1-yl]butan-1-one

• ChemBase编号: 793728
• 分子式: C18H19F3N2O
• 平均质量: 336.3514696
• 单一同位素质量: 336.1449479
• SMILES: N1(C(=O)CCC(F)(F)F)CCN(c2cc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc2c(c1)cccc2)CCC(F)(F)F
• InChI: InChI=1S/C18H19F3N2O/c19-18(20,21)8-7-17(24)23-11-9-22(10-12-23)16-6-5-14-3-1-2-4-15(14)13-16/h1-6,13H,7-12H2
• InChIKey: KGKPOHDPLQAEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[4-(naphthalen-2-yl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[4-(naphthalen-2-yl)piperazin-1-yl]butan-1-one
• 别名: 1-(2-naphthyl)-4-(4,4,4-trifluorobutanoyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.476206
• LogD (pH = 7.4): 3.4799979
• Log P: 3.4800465
• 摩尔折射率: 87.2693 cm^3
• 极化性: 33.29803 Å^3
• 极化表面积: 23.55 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: 1
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.5
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4