N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase ID: 697887
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1(c2c(CNC(=O)c3oc(cc3)COC)cccn2)CC(O)CCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C18H23N3O4/c1-24-12-15-6-7-16(25-15)18(23)20-10-13-4-2-8-19-17(13)21-9-3-5-14(22)11-21/h2,4,6-8,14,22H,3,5,9-12H2,1H3,(H,20,23)
• InChIKey: QWSACBMSPXYZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• Synonyms: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-5-(methoxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.764234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20856793
• LogD (pH = 7.4): 0.86533344
• Log P: 0.88835126
• Molar Refractivity: 94.5699 cm^3
• Polarizability: 35.22588 Å^3
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -4.04
• Polar Surface Area: 87.83 Å^2
• Rotatable Bonds: 5