1-{3-[2-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase ID: 322396
• Molecular Formular: C26H38N2O4
• Molecular Mass: 442.59092
• Monoisotopic Mass: 442.28315771
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(Cc1ccc(cc1)CC)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1ccc(cc1)CC)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C26H38N2O4/c1-4-20-5-7-21(8-6-20)16-27(2)17-22-15-25(31-3)9-10-26(22)32-19-24(30)18-28-13-11-23(29)12-14-28/h5-10,15,23-24,29-30H,4,11-14,16-19H2,1-3H3
• InChIKey: HTBNOURCSUTMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC Traditional name: 1-{3-[2-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• Synonyms: 1-[3-(2-{[(4-ethylbenzyl)(methyl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04588
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9546051
• LogD (pH = 7.4): 1.5397742
• Log P: 2.9881325
• Molar Refractivity: 129.4878 cm^3
• Polarizability: 50.53866 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.17
• LOG S: -2.58
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 9