N-[3-(4-fluorophenyl)phenyl]-1-propanoylpiperidine-3-carboxamide

• ChemBase编号: 594371
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)CC)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O2/c1-2-20(25)24-12-4-6-17(14-24)21(26)23-19-7-3-5-16(13-19)15-8-10-18(22)11-9-15/h3,5,7-11,13,17H,2,4,6,12,14H2,1H3,(H,23,26)
• InChIKey: ANIJOBAGWWMZLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5708468
• LogD (pH = 7.4): 3.5708468
• Log P: 3.570847
• 摩尔折射率: 100.744 cm^3
• 极化性: 39.16747 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3