ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 699674
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: C1(CN(C(=O)c2oc(cc2)OC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(o1)OC)Cc1ccccc1C
• InChI: InChI=1S/C22H27NO5/c1-4-27-21(25)22(14-17-9-6-5-8-16(17)2)12-7-13-23(15-22)20(24)18-10-11-19(26-3)28-18/h5-6,8-11H,4,7,12-15H2,1-3H3
• InChIKey: OBHLLGPLVKBBBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-(5-methoxy-2-furoyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.642633
• LogD (pH = 7.4): 3.642633
• Log P: 3.642633
• Molar Refractivity: 105.021 cm^3
• Polarizability: 40.545208 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.1
• LOG S: -2.62
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 4