N-{2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}benzamide

• ChemBase ID: 794610
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CNC(=O)c2ccccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C19H25N5O3/c1-3-24-17(21-22(2)19(24)27)14-9-11-23(12-10-14)16(25)13-20-18(26)15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,20,26)
• InChIKey: VVAQWYBDKHGLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}benzamide
• IUPAC Traditional name: N-{2-[4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}benzamide
• Synonyms: N-{2-[4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.949802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70671296
• LogD (pH = 7.4): 0.706713
• Log P: 0.706713
• Molar Refractivity: 101.1791 cm^3
• Polarizability: 38.130085 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.7
• LOG S: -2.62
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 5