N-(2-hydroxyethyl)-1-{1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 739964
• Molecular Formular: C27H31N5O4
• Molecular Mass: 489.56614
• Monoisotopic Mass: 489.2376045
• SMILES: c1(nnn(c1)C1CN(Cc2cc3c(c(c(o3)C)c3ccccc3)cc2OC)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc2oc(c(c2cc1OC)c1ccccc1)C
• InChI: InChI=1S/C27H31N5O4/c1-18-26(19-7-4-3-5-8-19)22-14-24(35-2)20(13-25(22)36-18)15-31-11-6-9-21(16-31)32-17-23(29-30-32)27(34)28-10-12-33/h3-5,7-8,13-14,17,21,33H,6,9-12,15-16H2,1-2H3,(H,28,34)
• InChIKey: SYFPYZDHVSCIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-1-{1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-1-{1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-1-{1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693455
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.70381844
• LogD (pH = 7.4): 2.3974104
• Log P: 2.8472157
• Molar Refractivity: 148.6469 cm^3
• Polarizability: 54.367016 Å^3
• Polar Surface Area: 105.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 3.17
• LOG S: -5.76
• Polar Surface Area: 105.65 Å^2
• Rotatable Bonds: 7