N-[4-(3-fluorophenyl)phenyl]-1-[2-(pyridin-2-yl)acetyl]piperidine-3-carboxamide

• ChemBase编号: 627232
• 分子式: C25H24FN3O2
• 平均质量: 417.4753632
• 单一同位素质量: 417.18525524
• SMILES: N1(C(=O)Cc2ncccc2)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C25H24FN3O2/c26-21-7-3-5-19(15-21)18-9-11-22(12-10-18)28-25(31)20-6-4-14-29(17-20)24(30)16-23-8-1-2-13-27-23/h1-3,5,7-13,15,20H,4,6,14,16-17H2,(H,28,31)
• InChIKey: LDWYOLLLGSCXCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.918217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8455935
• LogD (pH = 7.4): 3.8724742
• Log P: 3.8728287
• 摩尔折射率: 118.3101 cm^3
• 极化性: 46.022865 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 4.82
• LOG S: -6.16
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5