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

• ChemBase编号: 520048
• 分子式: C24H22FN3O2
• 平均质量: 403.4487832
• 单一同位素质量: 403.16960518
• SMILES: N1(C(=O)c2ccncc2)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C24H22FN3O2/c25-21-5-1-3-19(15-21)17-6-8-22(9-7-17)27-23(29)20-4-2-14-28(16-20)24(30)18-10-12-26-13-11-18/h1,3,5-13,15,20H,2,4,14,16H2,(H,27,29)
• InChIKey: QJYOGWXCPGERKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.918208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5039496
• LogD (pH = 7.4): 3.5067768
• Log P: 3.506813
• 摩尔折射率: 114.6307 cm^3
• 极化性: 43.96448 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: 3.62
• LOG S: -6.15
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4