1-(2-acetamidoacetyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 527279
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: N1(C(=O)CNC(=O)C)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O3/c1-15(27)24-13-21(28)26-11-3-5-18(14-26)22(29)25-20-6-2-4-17(12-20)16-7-9-19(23)10-8-16/h2,4,6-10,12,18H,3,5,11,13-14H2,1H3,(H,24,27)(H,25,29)
• InChIKey: AOSLNEFHHIQCGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-acetamidoacetyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-acetamidoacetyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(N-acetylglycyl)-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.969001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7650279
• LogD (pH = 7.4): 1.7650268
• Log P: 1.7650279
• 摩尔折射率: 108.9206 cm^3
• 极化性: 42.2256 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.28
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5