ethyl 4-[(4-chlorophenyl)methyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine-4-carboxylate

• ChemBase ID: 625405
• Molecular Formular: C22H26ClNO5
• Molecular Mass: 419.89854
• Monoisotopic Mass: 419.14995062
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)(Cc1ccc(cc1)Cl)C(=O)OCC
• InChI: InChI=1S/C22H26ClNO5/c1-3-28-21(26)22(14-16-4-6-17(23)7-5-16)10-12-24(13-11-22)20(25)19-9-8-18(29-19)15-27-2/h4-9H,3,10-15H2,1-2H3
• InChIKey: SAGPDXYVSHCAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-chlorophenyl)methyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-chlorophenyl)methyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(4-chlorobenzyl)-1-[5-(methoxymethyl)-2-furoyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.441507
• LogD (pH = 7.4): 3.441507
• Log P: 3.441507
• Molar Refractivity: 110.6667 cm^3
• Polarizability: 42.528976 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.94
• LOG S: -4.24
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 5