1-(furan-3-carbonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

• ChemBase ID: 559997
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: C(=O)(N1CC(CCc2cc(OC)ccc2)CCC1)c1cocc1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1cocc1
• InChI: InChI=1S/C19H23NO3/c1-22-18-6-2-4-15(12-18)7-8-16-5-3-10-20(13-16)19(21)17-9-11-23-14-17/h2,4,6,9,11-12,14,16H,3,5,7-8,10,13H2,1H3
• InChIKey: HEVJUPKRLIUSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine
• IUPAC Traditional name: 1-(furan-3-carbonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine
• Synonyms: 1-(3-furoyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4920926
• LogD (pH = 7.4): 3.4920928
• Log P: 3.4920928
• Molar Refractivity: 89.817 cm^3
• Polarizability: 34.225605 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.36
• LOG S: -3.74
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4