N-[2-(1-methylpiperidin-3-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 640763
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C17H23N5O/c1-21-11-5-6-14(13-21)9-10-18-17(23)16-12-19-20-22(16)15-7-3-2-4-8-15/h2-4,7-8,12,14H,5-6,9-11,13H2,1H3,(H,18,23)
• InChIKey: LFGPWELLUMHGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methylpiperidin-3-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[2-(1-methylpiperidin-3-yl)ethyl]-3-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(1-methylpiperidin-3-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2727585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7540998
• LogD (pH = 7.4): -0.39678073
• Log P: 1.6044815
• Molar Refractivity: 91.4994 cm^3
• Polarizability: 34.89607 Å^3
• Polar Surface Area: 63.05 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: 1.67
• LOG S: -2.91
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5