4,4,4-trifluoro-1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 586669
• 分子式: C17H21F4NO
• 平均质量: 331.3483528
• 单一同位素质量: 331.15592718
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C17H21F4NO/c18-15-5-1-3-13(11-15)6-7-14-4-2-10-22(12-14)16(23)8-9-17(19,20)21/h1,3,5,11,14H,2,4,6-10,12H2
• InChIKey: NKRVYYQHNDWJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}butan-1-one
• 别名: 3-[2-(3-fluorophenyl)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): 4.1333117
• LogD (pH = 7.4): 4.133312
• Log P: 4.133312
• 摩尔折射率: 80.3975 cm^3
• 极化性: 29.965971 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: 3.06
• LOG S: -5.28
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5