N-[3-(4-fluorophenyl)phenyl]-1-(6-methylpyridine-3-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 394453
• 分子式: C25H24FN3O2
• 平均质量: 417.4753632
• 单一同位素质量: 417.18525524
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C25H24FN3O2/c1-17-7-8-20(15-27-17)25(31)29-13-3-5-21(16-29)24(30)28-23-6-2-4-19(14-23)18-9-11-22(26)12-10-18/h2,4,6-12,14-15,21H,3,5,13,16H2,1H3,(H,28,30)
• InChIKey: MYNXRJFXOIGFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(6-methylpyridine-3-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(6-methylpyridine-3-carbonyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-[(6-methyl-3-pyridinyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6094832
• LogD (pH = 7.4): 3.6378088
• Log P: 3.6381834
• 摩尔折射率: 119.2222 cm^3
• 极化性: 45.72903 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.99
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4