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

• ChemBase ID: 853832
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C18H25N5O2/c1-3-23-17(20-21-18(23)25)15-8-10-22(11-9-15)12-14-4-6-16(7-5-14)19-13(2)24/h4-7,15H,3,8-12H2,1-2H3,(H,19,24)(H,21,25)
• InChIKey: RLHHDRGYDYMSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5292425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6221694
• LogD (pH = 7.4): 0.050067104
• Log P: 1.3278705
• Molar Refractivity: 98.0128 cm^3
• Polarizability: 36.769806 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: -2.71
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 5