N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)methyl]-3-methylfuran-2-carboxamide

• ChemBase ID: 415682
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: c1(C(=O)NCC2CCN(Cc3oc(cc3)CO)CC2)c(cco1)C
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)CNC(=O)c1occc1C
• InChI: InChI=1S/C18H24N2O4/c1-13-6-9-23-17(13)18(22)19-10-14-4-7-20(8-5-14)11-15-2-3-16(12-21)24-15/h2-3,6,9,14,21H,4-5,7-8,10-12H2,1H3,(H,19,22)
• InChIKey: GWYVPABVDQZYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)methyl]-3-methylfuran-2-carboxamide
• IUPAC Traditional name: N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)methyl]-3-methylfuran-2-carboxamide
• Synonyms: N-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}piperidin-4-yl)methyl]-3-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.66624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5667155
• LogD (pH = 7.4): 0.20719557
• Log P: 1.0460082
• Molar Refractivity: 91.4312 cm^3
• Polarizability: 34.433334 Å^3
• Polar Surface Area: 78.85 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: 0.85
• LOG S: -2.35
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 6