2-[4-benzyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N,N-dimethylacetamide

• ChemBase ID: 478764
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC(=O)N(C)C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)16(24)13-23-18(25)22(12-14-6-4-3-5-7-14)17(20-23)15-8-10-19-11-9-15/h3-7,15,19H,8-13H2,1-2H3
• InChIKey: LBSVAOFCDKDJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.641702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3882039
• LogD (pH = 7.4): -1.7348052
• Log P: 0.8339375
• Molar Refractivity: 95.7034 cm^3
• Polarizability: 36.78312 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: -0.86
• LOG S: -2.28
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 5