3-(pyridin-3-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 549972
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(nnc[nH]1)C1CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc[nH]1)CCc1cccnc1
• InChI: InChI=1S/C15H19N5O/c21-14(4-3-12-2-1-7-16-10-12)20-8-5-13(6-9-20)15-17-11-18-19-15/h1-2,7,10-11,13H,3-6,8-9H2,(H,17,18,19)
• InChIKey: HMSPARGHPHMEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(pyridin-3-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• Synonyms: 3-{3-oxo-3-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.88985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3003694
• LogD (pH = 7.4): -0.21090816
• Log P: -0.20785491
• Molar Refractivity: 80.8332 cm^3
• Polarizability: 30.179544 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.0
• LOG S: -1.29
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4