ethyl 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 581931
• Molecular Formular: C22H29NO5
• Molecular Mass: 387.46936
• Monoisotopic Mass: 387.20457303
• SMILES: C1(C(=O)OCC)(CN(Cc2oc(cc2)CO)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(o1)CO)CCOc1ccccc1
• InChI: InChI=1S/C22H29NO5/c1-2-26-21(25)22(12-14-27-18-7-4-3-5-8-18)11-6-13-23(17-22)15-19-9-10-20(16-24)28-19/h3-5,7-10,24H,2,6,11-17H2,1H3
• InChIKey: ZQVGJFOVMALIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-(2-phenoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04480506
• LogD (pH = 7.4): 1.8168682
• Log P: 2.7573166
• Molar Refractivity: 106.7212 cm^3
• Polarizability: 41.74526 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.78
• LOG S: -3.22
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 8