N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methyl-2-phenylfuran-3-carboxamide

• ChemBase ID: 819111
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C20H26N2O3/c1-15-13-18(19(25-15)16-7-3-2-4-8-16)20(24)21-10-12-22-11-6-5-9-17(22)14-23/h2-4,7-8,13,17,23H,5-6,9-12,14H2,1H3,(H,21,24)
• InChIKey: BDUCMJODUNKJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methyl-2-phenylfuran-3-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methyl-2-phenylfuran-3-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methyl-2-phenyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.774941
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36441693
• LogD (pH = 7.4): 1.4074689
• Log P: 2.1932712
• Molar Refractivity: 98.8335 cm^3
• Polarizability: 38.90068 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -4.13
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6