2-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-N-methyl-2-oxo-N-phenylacetamide

• ChemBase ID: 678270
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: C(=O)(C(=O)N1CC(Cn2nnc(c2)CN)CCC1)N(c1ccccc1)C
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C18H24N6O2/c1-22(16-7-3-2-4-8-16)17(25)18(26)23-9-5-6-14(11-23)12-24-13-15(10-19)20-21-24/h2-4,7-8,13-14H,5-6,9-12,19H2,1H3
• InChIKey: UIUBWGUAQLPJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-N-methyl-2-oxo-N-phenylacetamide
• IUPAC Traditional name: 2-(3-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-N-methyl-2-oxo-N-phenylacetamide
• Synonyms: 2-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-N-methyl-2-oxo-N-phenylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3242264
• LogD (pH = 7.4): -0.659137
• Log P: 0.2412904
• Molar Refractivity: 108.8992 cm^3
• Polarizability: 37.487568 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -2.24
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 5