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

• ChemBase ID: 745896
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: o1c(C(=O)NCCN2CC(CO)CCC2)ccc1c1cc(OC)ccc1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1ccc(o1)c1cccc(c1)OC
• InChI: InChI=1S/C20H26N2O4/c1-25-17-6-2-5-16(12-17)18-7-8-19(26-18)20(24)21-9-11-22-10-3-4-15(13-22)14-23/h2,5-8,12,15,23H,3-4,9-11,13-14H2,1H3,(H,21,24)
• InChIKey: PVDAEAIQNQSEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.474934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9114236
• LogD (pH = 7.4): 0.81714046
• Log P: 1.3562256
• Molar Refractivity: 100.3635 cm^3
• Polarizability: 39.65056 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -3.05
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 7