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

• ChemBase ID: 398889
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H19N5O/c25-19(15-7-9-16(10-8-15)23-13-21-22-14-23)24-12-4-2-6-18(24)17-5-1-3-11-20-17/h1,3,5,7-11,13-14,18H,2,4,6,12H2
• InChIKey: PAFIPBQTBASKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7101469
• LogD (pH = 7.4): 1.7243617
• Log P: 1.7245461
• Molar Refractivity: 106.9152 cm^3
• Polarizability: 36.535286 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