methyl 1-[2-hydroxy-3-(4-{[(2-phenylethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate

• ChemBase ID: 510511
• Molecular Formular: C25H34N2O4
• Molecular Mass: 426.54846
• Monoisotopic Mass: 426.25185758
• SMILES: C(=O)(C1CCN(CC(COc2ccc(cc2)CNCCc2ccccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCc1ccccc1)O
• InChI: InChI=1S/C25H34N2O4/c1-30-25(29)22-12-15-27(16-13-22)18-23(28)19-31-24-9-7-21(8-10-24)17-26-14-11-20-5-3-2-4-6-20/h2-10,22-23,26,28H,11-19H2,1H3
• InChIKey: NJFYINIUYJUJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-hydroxy-3-(4-{[(2-phenylethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-[2-hydroxy-3-(4-{[(2-phenylethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• Synonyms: methyl 1-[2-hydroxy-3-(4-{[(2-phenylethyl)amino]methyl}phenoxy)propyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5750246
• LogD (pH = 7.4): 0.048692133
• Log P: 2.994372
• Molar Refractivity: 122.2694 cm^3
• Polarizability: 48.169132 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.9
• LOG S: -4.0
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 11