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

• ChemBase ID: 845550
• Molecular Formular: C22H20N6O2
• Molecular Mass: 400.4332
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-cyanopyridine-3-carbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-(6-cyanopyridine-3-carbonyl)-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[(6-cyanopyridin-3-yl)carbonyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.257633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.355881
• LogD (pH = 7.4): 2.3559377
• Log P: 2.3559384
• Molar Refractivity: 112.7334 cm^3
• Polarizability: 42.293705 Å^3
• Polar Surface Area: 103.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -2.9
• Polar Surface Area: 103.91 Å^2
• Rotatable Bonds: 4