3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-methoxyphenyl)-3-oxopropanamide

• ChemBase ID: 759649
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CC(=O)Nc2ccc(cc2)OC)CC1)CC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC(=O)N1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C19H25N5O4/c1-3-24-18(21-22-19(24)27)13-8-10-23(11-9-13)17(26)12-16(25)20-14-4-6-15(28-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3,(H,20,25)(H,22,27)
• InChIKey: PWIVWWHPLMOLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-methoxyphenyl)-3-oxopropanamide
• IUPAC Traditional name: 3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-methoxyphenyl)-3-oxopropanamide
• Synonyms: 3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(4-methoxyphenyl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.508763
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9030009
• LogD (pH = 7.4): 0.90269226
• Log P: 0.9030048
• Molar Refractivity: 103.893 cm^3
• Polarizability: 39.039257 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -2.86
• Polar Surface Area: 109.32 Å^2
• Rotatable Bonds: 6