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

• ChemBase ID: 836701
• Molecular Formular: C26H35NO4
• Molecular Mass: 425.5604
• Monoisotopic Mass: 425.25660861
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(OCCO)ccc2)CC1)CCCc1ccccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)(CCCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C26H35NO4/c1-2-30-25(29)26(13-7-11-22-8-4-3-5-9-22)14-16-27(17-15-26)21-23-10-6-12-24(20-23)31-19-18-28/h3-6,8-10,12,20,28H,2,7,11,13-19,21H2,1H3
• InChIKey: IKPKQJPLUKGIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1282535
• LogD (pH = 7.4): 3.8989134
• Log P: 4.6662064
• Molar Refractivity: 123.6548 cm^3
• Polarizability: 48.48718 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.6
• LOG S: -4.71
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 10