1-[2-(pyridin-2-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 793817
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: N1(C(=O)CCCn2ncnc2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCCn1cncn1
• InChI: InChI=1S/C16H21N5O/c22-16(8-5-10-20-13-17-12-19-20)21-11-4-2-7-15(21)14-6-1-3-9-18-14/h1,3,6,9,12-13,15H,2,4-5,7-8,10-11H2
• InChIKey: IMMKITCXEJVHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-2-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[2-(pyridin-2-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 2-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9947291
• LogD (pH = 7.4): 1.009062
• Log P: 1.009248
• Molar Refractivity: 95.1109 cm^3
• Polarizability: 32.007324 Å^3
• Polar Surface Area: 63.91 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 0.25
• LOG S: -1.61
• Polar Surface Area: 63.91 Å^2