ethyl 1-[(2-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 569893
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: C1(C(=O)OCC)(CN(Cc2c(O)cccc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccccc1O)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29NO4/c1-3-28-22(26)23(15-18-8-6-10-20(14-18)27-2)12-7-13-24(17-23)16-19-9-4-5-11-21(19)25/h4-6,8-11,14,25H,3,7,12-13,15-17H2,1-2H3
• InChIKey: QTCSGNUZNKPCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(2-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(2-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-(2-hydroxybenzyl)-3-(3-methoxybenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.309547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97152203
• LogD (pH = 7.4): 2.3095505
• Log P: 3.1470006
• Molar Refractivity: 109.9874 cm^3
• Polarizability: 43.018463 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.63
• LOG S: -2.99
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5