N-[3-(4-fluorophenyl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide

• ChemBase编号: 316484
• 分子式: C21H20F4N2O2
• 平均质量: 408.3893128
• 单一同位素质量: 408.14609077
• SMILES: N1(C(=O)CC(F)(F)F)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CC(F)(F)F)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H20F4N2O2/c22-17-8-6-14(7-9-17)15-3-1-5-18(11-15)26-20(29)16-4-2-10-27(13-16)19(28)12-21(23,24)25/h1,3,5-9,11,16H,2,4,10,12-13H2,(H,26,29)
• InChIKey: BOZXMDLBXLEZFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-(3,3,3-trifluoropropanoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.864212
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9352722
• LogD (pH = 7.4): 3.935125
• Log P: 3.9352741
• 摩尔折射率: 101.6765 cm^3
• 极化性: 38.40231 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.23
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4