ethyl 1-(2-methylfuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase ID: 664186
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCCc3ccccc3)CCC2)c(occ1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C23H29NO4/c1-3-27-22(26)23(13-7-11-19-9-5-4-6-10-19)14-8-15-24(17-23)21(25)20-12-16-28-18(20)2/h4-6,9-10,12,16H,3,7-8,11,13-15,17H2,1-2H3
• InChIKey: BNCRKTRAIFALFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-methylfuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-methylfuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(2-methyl-3-furoyl)-3-(3-phenylpropyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3662896
• LogD (pH = 7.4): 4.3662896
• Log P: 4.3662896
• Molar Refractivity: 108.7375 cm^3
• Polarizability: 41.61044 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.84
• LOG S: -4.33
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 6