{1-[(2-ethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol

• ChemBase ID: 677580
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: N1(Cc2c(OCC)cccc2)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C23H31NO3/c1-2-26-22-11-7-6-8-20(22)18-24-15-12-23(19-25,13-16-24)14-17-27-21-9-4-3-5-10-21/h3-11,25H,2,12-19H2,1H3
• InChIKey: HXXBWOWVNXKSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-ethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(2-ethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• Synonyms: [1-(2-ethoxybenzyl)-4-(2-phenoxyethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8284956
• LogD (pH = 7.4): 2.5944228
• Log P: 3.612482
• Molar Refractivity: 109.5425 cm^3
• Polarizability: 42.961815 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.04
• LOG S: -3.67
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7