ethyl 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 862550
• Molecular Formular: C25H33NO5
• Molecular Mass: 427.53322
• Monoisotopic Mass: 427.23587316
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(cc2)OCCO)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)(Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C25H33NO5/c1-3-30-24(28)25(17-21-6-4-7-23(16-21)29-2)12-5-13-26(19-25)18-20-8-10-22(11-9-20)31-15-14-27/h4,6-11,16,27H,3,5,12-15,17-19H2,1-2H3
• InChIKey: SEIVAADTHDKHQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[4-(2-hydroxyethoxy)benzyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68809
• LogD (pH = 7.4): 2.3634827
• Log P: 3.775305
• Molar Refractivity: 120.762 cm^3
• Polarizability: 47.3918 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.4
• LOG S: -3.11
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 8