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

• ChemBase ID: 399282
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(C(=O)CCn2ncnc2)CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)CCn1cncn1
• InChI: InChI=1S/C17H22N4O2/c22-17(8-11-21-14-18-13-19-21)20-9-6-16(7-10-20)23-12-15-4-2-1-3-5-15/h1-5,13-14,16H,6-12H2
• InChIKey: SETADWYLKKMYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 4-(benzyloxy)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.755408
• LogD (pH = 7.4): 0.75564796
• Log P: 0.755651
• Molar Refractivity: 99.6232 cm^3
• Polarizability: 33.597622 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.19
• LOG S: -2.51
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6