2-{4-[(2-ethoxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 549279
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: N1(C(CN(Cc2c(OCC)cccc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccccc1OCC
• InChI: InChI=1S/C23H32N2O3/c1-3-28-23-10-5-4-8-20(23)17-24-12-13-25(21(18-24)11-14-26)16-19-7-6-9-22(15-19)27-2/h4-10,15,21,26H,3,11-14,16-18H2,1-2H3
• InChIKey: FSLRUFCVTQOTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-ethoxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-ethoxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-(2-ethoxybenzyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5010737
• LogD (pH = 7.4): 2.264273
• Log P: 2.9573255
• Molar Refractivity: 113.7663 cm^3
• Polarizability: 44.481216 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.14
• LOG S: -1.84
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6