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

• ChemBase ID: 488332
• Molecular Formular: C17H28N6O3
• Molecular Mass: 364.44262
• Monoisotopic Mass: 364.22228879
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2CN(CC(=O)N)CCC2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C17H28N6O3/c1-2-23-15(19-20-17(23)26)12-5-8-22(9-6-12)16(25)13-4-3-7-21(10-13)11-14(18)24/h12-13H,2-11H2,1H3,(H2,18,24)(H,20,26)
• InChIKey: JOGPXVIZIRAARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.510118
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9585493
• LogD (pH = 7.4): -1.3153435
• Log P: -0.9522803
• Molar Refractivity: 96.2875 cm^3
• Polarizability: 36.950768 Å^3
• Polar Surface Area: 111.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.75
• LOG S: -1.67
• Polar Surface Area: 117.32 Å^2
• Rotatable Bonds: 5