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

• ChemBase编号: 780873
• 分子式: C25H24FN3O2
• 平均质量: 417.4753632
• 单一同位素质量: 417.18525524
• SMILES: N1(C(=O)Cc2cnccc2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1cccnc1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H24FN3O2/c26-22-10-8-19(9-11-22)20-5-1-7-23(15-20)28-25(31)21-6-3-13-29(17-21)24(30)14-18-4-2-12-27-16-18/h1-2,4-5,7-12,15-16,21H,3,6,13-14,17H2,(H,28,31)
• InChIKey: VANXXBPMASCPCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4059446
• LogD (pH = 7.4): 3.4858315
• Log P: 3.4869785
• 摩尔折射率: 118.6821 cm^3
• 极化性: 46.020805 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: -5.98
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5