4-(piperidine-1-carbonyl)-2-[4-(1H-pyrazol-1-yl)phenyl]pyridine

• ChemBase ID: 687537
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: C(=O)(N1CCCCC1)c1cc(ncc1)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(c1ccnc(c1)c1ccc(cc1)n1cccn1)N1CCCCC1
• InChI: InChI=1S/C20H20N4O/c25-20(23-12-2-1-3-13-23)17-9-11-21-19(15-17)16-5-7-18(8-6-16)24-14-4-10-22-24/h4-11,14-15H,1-3,12-13H2
• InChIKey: QDCBGUZHEBFSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidine-1-carbonyl)-2-[4-(1H-pyrazol-1-yl)phenyl]pyridine
• IUPAC Traditional name: 4-(piperidine-1-carbonyl)-2-[4-(pyrazol-1-yl)phenyl]pyridine
• Synonyms: 4-(piperidin-1-ylcarbonyl)-2-[4-(1H-pyrazol-1-yl)phenyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0216599
• LogD (pH = 7.4): 3.0228114
• Log P: 3.0228262
• Molar Refractivity: 98.0408 cm^3
• Polarizability: 38.800846 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -3.31
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3