1-(furan-2-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 379786
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: C1(C(=O)NCCc2ccc(cc2)O)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1ccc(cc1)O
• InChI: InChI=1S/C19H24N2O3/c22-17-7-5-15(6-8-17)9-10-20-19(23)16-3-1-11-21(13-16)14-18-4-2-12-24-18/h2,4-8,12,16,22H,1,3,9-11,13-14H2,(H,20,23)
• InChIKey: BERQFLRYGJENAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.554028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6134875
• LogD (pH = 7.4): 1.1175498
• Log P: 2.0731606
• Molar Refractivity: 93.2869 cm^3
• Polarizability: 35.96674 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: 2.45
• LOG S: -3.11
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6