3-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-2-yl}pyridine

• ChemBase ID: 342920
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H19N5O/c25-19(16-8-2-1-7-15(16)18-21-13-22-23-18)24-11-4-3-9-17(24)14-6-5-10-20-12-14/h1-2,5-8,10,12-13,17H,3-4,9,11H2,(H,21,22,23)
• InChIKey: LFDRMALMNFCFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-2-yl}pyridine
• Synonyms: 3-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.822321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4906273
• LogD (pH = 7.4): 2.5432107
• Log P: 2.559989
• Molar Refractivity: 107.4703 cm^3
• Polarizability: 36.53459 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -0.72
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3