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

• ChemBase ID: 780503
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: c1(C(=O)N2CC(CCc3cc(OC)ccc3)CCC2)c(occ1)C
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C20H25NO3/c1-15-19(10-12-24-15)20(22)21-11-4-6-17(14-21)9-8-16-5-3-7-18(13-16)23-2/h3,5,7,10,12-13,17H,4,6,8-9,11,14H2,1-2H3
• InChIKey: DJIKNBONJIQDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.691654
• LogD (pH = 7.4): 3.691654
• Log P: 3.691654
• Molar Refractivity: 94.9667 cm^3
• Polarizability: 35.991196 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: 3.86
• LOG S: -4.29
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4