1-(6-cyanopyridine-3-carbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 845550
• 分子式: C22H20N6O2
• 平均质量: 400.4332
• 单一同位素质量: 400.16477391
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H20N6O2/c23-14-18-6-5-16(15-24-18)22(30)27-12-2-1-4-20(27)21(29)26-17-7-9-19(10-8-17)28-13-3-11-25-28/h3,5-11,13,15,20H,1-2,4,12H2,(H,26,29)
• InChIKey: KNGIWQNCOKWAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyanopyridine-3-carbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(6-cyanopyridine-3-carbonyl)-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(6-cyanopyridin-3-yl)carbonyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.257633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.355881
• LogD (pH = 7.4): 2.3559377
• Log P: 2.3559384
• 摩尔折射率: 112.7334 cm^3
• 极化性: 42.293705 Å^3
• 极化表面积: 103.91 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.9
• 极化表面积: 103.91 Å^2
• 可自由旋转的化学键: 4