1-[benzyl(methyl)amino]-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenoxy]propan-2-ol

• ChemBase ID: 694913
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN1CCCCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN1CCCCC1
• InChI: InChI=1S/C24H34N2O3/c1-25(16-20-9-5-3-6-10-20)18-22(27)19-29-24-15-21(11-12-23(24)28-2)17-26-13-7-4-8-14-26/h3,5-6,9-12,15,22,27H,4,7-8,13-14,16-19H2,1-2H3
• InChIKey: DPZZYJJDGUGNTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenoxy]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1602592
• LogD (pH = 7.4): 1.34422
• Log P: 3.562449
• Molar Refractivity: 118.2633 cm^3
• Polarizability: 46.32735 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.86
• LOG S: -4.39
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10