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

• ChemBase编号: 581136
• 分子式: C24H21FN4O
• 平均质量: 400.4481432
• 单一同位素质量: 400.16993953
• SMILES: N1(c2nccc(C#N)c2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H21FN4O/c25-21-8-6-18(7-9-21)19-3-1-5-22(14-19)28-24(30)20-4-2-12-29(16-20)23-13-17(15-26)10-11-27-23/h1,3,5-11,13-14,20H,2,4,12,16H2,(H,28,30)
• InChIKey: CCEPQFQOEATGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyanopyridin-2-yl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(4-cyanopyridin-2-yl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(4-cyanopyridin-2-yl)-N-(4'-fluorobiphenyl-3-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.835118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.767228
• LogD (pH = 7.4): 4.7674155
• Log P: 4.7674184
• 摩尔折射率: 116.2226 cm^3
• 极化性: 44.104134 Å^3
• 极化表面积: 69.02 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: -5.48
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 4