N-(2-hydroxyethyl)-1-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 634954
• Molecular Formular: C16H21N5O5
• Molecular Mass: 363.36844
• Monoisotopic Mass: 363.1542688
• SMILES: c1(nnn(c1)C1CN(C(=O)c2oc(cc2)OC)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C16H21N5O5/c1-25-14-5-4-13(26-14)16(24)20-7-2-3-11(9-20)21-10-12(18-19-21)15(23)17-6-8-22/h4-5,10-11,22H,2-3,6-9H2,1H3,(H,17,23)
• InChIKey: RKTYPIHXUSTQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-1-[1-(5-methoxy-2-furoyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693387
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6525614
• LogD (pH = 7.4): -0.6525807
• Log P: -0.65256107
• Molar Refractivity: 101.4932 cm^3
• Polarizability: 33.92735 Å^3
• Polar Surface Area: 122.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.79
• LOG S: -2.48
• Polar Surface Area: 122.72 Å^2
• Rotatable Bonds: 6