3-(2,5-difluorobenzoyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 328017
• 分子式: C20H18F5NO
• 平均质量: 383.355036
• 单一同位素质量: 383.1308553
• SMILES: c1(C(=O)C2CN(Cc3cc(C(F)(F)F)ccc3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1cccc(c1)C(F)(F)F)F
• InChI: InChI=1S/C20H18F5NO/c21-16-6-7-18(22)17(10-16)19(27)14-4-2-8-26(12-14)11-13-3-1-5-15(9-13)20(23,24)25/h1,3,5-7,9-10,14H,2,4,8,11-12H2
• InChIKey: OLWUGPIWSFEMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: (2,5-difluorophenyl){1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7913413
• LogD (pH = 7.4): 4.973742
• Log P: 5.061152
• 摩尔折射率: 93.0522 cm^3
• 极化性: 34.147003 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 15.429784

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.08
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4