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

• ChemBase编号: 424381
• 分子式: C24H21FN4O
• 平均质量: 400.4481432
• 单一同位素质量: 400.16993953
• SMILES: N1(c2c(C#N)cccn2)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C24H21FN4O/c25-21-7-1-4-18(14-21)17-8-10-22(11-9-17)28-24(30)20-6-3-13-29(16-20)23-19(15-26)5-2-12-27-23/h1-2,4-5,7-12,14,20H,3,6,13,16H2,(H,28,30)
• InChIKey: CENPICNLZWVUKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.918248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7665033
• LogD (pH = 7.4): 4.7674065
• Log P: 4.7674184
• 摩尔折射率: 116.2226 cm^3
• 极化性: 44.10753 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: 4.29
• LOG S: -6.05
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 4