5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide

• ChemBase ID: 4819
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(ccc(CO)cc1NC(=O)c1ccc(C#N)o1)N1CCC(CC1)C
• Canonical SMILES: OCc1ccc(c(c1)NC(=O)c1ccc(o1)C#N)N1CCC(CC1)C
• InChI: InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)
• InChIKey: NNPCFFIJVKYGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
• IUPAC Traditional name: 5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
• Synonyms: 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE

Database IDs

• PubChem SID: 160968251; 99443638
• PubChem CID: 9884318

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.00544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3664284
• LogD (pH = 7.4): 2.3783324
• Log P: 2.3795538
• Molar Refractivity: 97.5166 cm^3
• Polarizability: 35.578587 Å^3
• Polar Surface Area: 89.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.01
• LOG S: -2.96
• Solubility (Water): 3.74e-01 g/l

DETAILS

DrugBank - DB07167

Drug information: experimental