N-ethyl-N-methyl-2-[5-oxo-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase ID: 467703
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1(c(nn(c1=O)CC(=O)N(CC)C)C1CNCCC1)c1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1)C
• InChI: InChI=1S/C18H25N5O2/c1-3-21(2)16(24)13-22-18(25)23(15-9-5-4-6-10-15)17(20-22)14-8-7-11-19-12-14/h4-6,9-10,14,19H,3,7-8,11-13H2,1-2H3
• InChIKey: CAMYPFJFAPURDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.611385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8553646
• LogD (pH = 7.4): -0.6038151
• Log P: 1.2801383
• Molar Refractivity: 95.463 cm^3
• Polarizability: 36.768852 Å^3
• Polar Surface Area: 68.25 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: -0.31
• LOG S: -2.75
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 5