ethyl 1-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperidine-2-carboxylate

• ChemBase ID: 470710
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: N1(Cc2cc(c3c(ccc(c3)OC)OC)ccc2O)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cc(ccc1O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C23H29NO5/c1-4-29-23(26)20-7-5-6-12-24(20)15-17-13-16(8-10-21(17)25)19-14-18(27-2)9-11-22(19)28-3/h8-11,13-14,20,25H,4-7,12,15H2,1-3H3
• InChIKey: WJHNBSWMDAJKBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperidine-2-carboxylate
• Synonyms: ethyl 1-[(4-hydroxy-2',5'-dimethoxy-3-biphenylyl)methyl]-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.530479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0343902
• LogD (pH = 7.4): 3.5904782
• Log P: 3.7061422
• Molar Refractivity: 112.1338 cm^3
• Polarizability: 45.0456 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.33
• LOG S: -4.21
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4