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

• ChemBase ID: 473020
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2cc(cc(c2)OC)OC)CC1)CC
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2n[nH]c(=O)n2CC)cc(c1)OC
• InChI: InChI=1S/C18H26N4O3/c1-4-22-17(19-20-18(22)23)14-5-7-21(8-6-14)12-13-9-15(24-2)11-16(10-13)25-3/h9-11,14H,4-8,12H2,1-3H3,(H,20,23)
• InChIKey: ZUZRLADVECBPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-[1-(3,5-dimethoxybenzyl)piperidin-4-yl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.51682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.85518205
• LogD (pH = 7.4): 0.9114386
• Log P: 1.916382
• Molar Refractivity: 96.0762 cm^3
• Polarizability: 36.93029 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -2.14
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 6