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

• ChemBase ID: 717812
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1c(n2cnnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cnnc1)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H19N5O/c25-19(16-7-1-2-9-18(16)23-13-21-22-14-23)24-11-4-3-8-17(24)15-6-5-10-20-12-15/h1-2,5-7,9-10,12-14,17H,3-4,8,11H2
• InChIKey: RRKYVLPCLYDAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.422164
• LogD (pH = 7.4): 1.4899304
• Log P: 1.490885
• Molar Refractivity: 107.3623 cm^3
• Polarizability: 36.539574 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -0.86
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3