1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-ethoxypropan-1-one

• ChemBase ID: 851403
• Molecular Formular: C17H31N5O2
• Molecular Mass: 337.46034
• Monoisotopic Mass: 337.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)CCOCC)CC1)CN(C)C)CC
• Canonical SMILES: CCOCCC(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C17H31N5O2/c1-5-22-15(13-20(3)4)18-19-17(22)14-7-10-21(11-8-14)16(23)9-12-24-6-2/h14H,5-13H2,1-4H3
• InChIKey: PNUZSUXGODUKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-ethoxypropan-1-one
• IUPAC Traditional name: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-ethoxypropan-1-one
• Synonyms: ({5-[1-(3-ethoxypropanoyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2889374
• LogD (pH = 7.4): -0.30515695
• Log P: -0.25434458
• Molar Refractivity: 97.0836 cm^3
• Polarizability: 36.51533 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.7
• LOG S: -2.26
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 8