1-(2,3-dihydroxypropyl)-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 327400
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: C(=O)(Nc1cc(c2occc2)ccc1)C1CCN(CC(O)CO)CC1
• Canonical SMILES: OCC(CN1CCC(CC1)C(=O)Nc1cccc(c1)c1ccco1)O
• InChI: InChI=1S/C19H24N2O4/c22-13-17(23)12-21-8-6-14(7-9-21)19(24)20-16-4-1-3-15(11-16)18-5-2-10-25-18/h1-5,10-11,14,17,22-23H,6-9,12-13H2,(H,20,24)
• InChIKey: UMESZRPWOHJHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydroxypropyl)-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydroxypropyl)-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(2,3-dihydroxypropyl)-N-[3-(2-furyl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.573122
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8608733
• LogD (pH = 7.4): -0.12715425
• Log P: 1.084617
• Molar Refractivity: 96.4292 cm^3
• Polarizability: 37.948547 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.67
• LOG S: -2.88
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 6