N-(3,4-dimethoxyphenyl)-4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 472125
• Molecular Formular: C19H27N5O4
• Molecular Mass: 389.44878
• Monoisotopic Mass: 389.20630437
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)Nc2cc(c(cc2)OC)OC)CC1)C)CC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H27N5O4/c1-5-24-17(21-22(2)19(24)26)13-8-10-23(11-9-13)18(25)20-14-6-7-15(27-3)16(12-14)28-4/h6-7,12-13H,5,8-11H2,1-4H3,(H,20,25)
• InChIKey: RNCOJBHCYBJPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(3,4-dimethoxyphenyl)-4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.580435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5501783
• LogD (pH = 7.4): 1.550178
• Log P: 1.5501783
• Molar Refractivity: 105.7633 cm^3
• Polarizability: 39.63467 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.14
• LOG S: -3.23
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 5