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

• ChemBase ID: 704155
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: C1(C(=O)OCC)(CN(Cc2oc(cc2)CO)CCC1)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(o1)CO)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H29NO4/c1-2-27-22(26)23(13-6-10-19-8-4-3-5-9-19)14-7-15-24(18-23)16-20-11-12-21(17-25)28-20/h3-6,8-12,25H,2,7,13-18H2,1H3/b10-6+
• InChIKey: BZCYDEZZYZCONZ-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7419257
• LogD (pH = 7.4): 2.495922
• Log P: 3.6035633
• Molar Refractivity: 110.9462 cm^3
• Polarizability: 42.732628 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.17
• LOG S: -3.79
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 7