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

• ChemBase编号: 536690
• 分子式: C25H24N4O
• 平均质量: 396.48426
• 单一同位素质量: 396.19501141
• SMILES: N1(c2nccc(C#N)c2)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C25H24N4O/c1-18-3-2-4-22(15-18)20-5-7-23(8-6-20)28-25(30)21-10-13-29(14-11-21)24-16-19(17-26)9-12-27-24/h2-9,12,15-16,21H,10-11,13-14H2,1H3,(H,28,30)
• InChIKey: XJYXHNNLLAOAJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.982037
• LogD (pH = 7.4): 4.982228
• Log P: 4.98223
• 摩尔折射率: 121.2014 cm^3
• 极化性: 46.261307 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: 4.42
• LOG S: -6.13
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 4