1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one

• ChemBase编号: 728289
• 分子式: C17H20F5NO
• 平均质量: 349.338816
• 单一同位素质量: 349.14650537
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CCC(F)(F)F
• InChI: InChI=1S/C17H20F5NO/c18-14-6-5-12(10-15(14)19)3-4-13-2-1-9-23(11-13)16(24)7-8-17(20,21)22/h5-6,10,13H,1-4,7-9,11H2
• InChIKey: GGXHSAAZNLCFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.276014
• LogD (pH = 7.4): 4.276014
• Log P: 4.276014
• 摩尔折射率: 80.6139 cm^3
• 极化性: 29.794365 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.13
• LOG S: -5.61
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5