1-(3-benzoylpiperidin-1-yl)-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase ID: 790949
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: N1(C(=O)CCn2cnnc2)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)CCn1cnnc1
• InChI: InChI=1S/C17H20N4O2/c22-16(8-10-20-12-18-19-13-20)21-9-4-7-15(11-21)17(23)14-5-2-1-3-6-14/h1-3,5-6,12-13,15H,4,7-11H2
• InChIKey: BDRYAWGHYJLXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-benzoylpiperidin-1-yl)-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-(3-benzoylpiperidin-1-yl)-3-(1,2,4-triazol-4-yl)propan-1-one
• Synonyms: phenyl{1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.39456
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45638734
• LogD (pH = 7.4): 0.45665944
• Log P: 0.45666292
• Molar Refractivity: 88.5703 cm^3
• Polarizability: 32.974564 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.88
• LOG S: -2.23
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5