1-[5-(methoxymethyl)furan-2-carbonyl]-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase ID: 494297
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H27NO3/c1-16-6-3-4-8-18(16)10-9-17-7-5-13-22(14-17)21(23)20-12-11-19(25-20)15-24-2/h3-4,6,8,11-12,17H,5,7,9-10,13-15H2,1-2H3
• InChIKey: SPLHQQDIEZKLDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC Traditional name: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• Synonyms: 1-[5-(methoxymethyl)-2-furoyl]-3-[2-(2-methylphenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8789644
• LogD (pH = 7.4): 3.8789644
• Log P: 3.8789644
• Molar Refractivity: 99.7171 cm^3
• Polarizability: 37.845154 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.67
• LOG S: -3.9
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 5