2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-methoxy-2H-chromen-3-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 415022
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(CC2=Cc3c(OC2)ccc(c3)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C26H34N2O4/c1-3-31-25-7-5-4-6-21(25)17-28-12-11-27(18-23(28)10-13-29)16-20-14-22-15-24(30-2)8-9-26(22)32-19-20/h4-9,14-15,23,29H,3,10-13,16-19H2,1-2H3
• InChIKey: ODDAUEGZSNPDPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-methoxy-2H-chromen-3-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-methoxy-2H-chromen-3-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(2-ethoxybenzyl)-4-[(6-methoxy-2H-chromen-3-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.56777257
• LogD (pH = 7.4): 2.3089466
• Log P: 2.890737
• Molar Refractivity: 128.3435 cm^3
• Polarizability: 49.78074 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.27
• LOG S: -1.87
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 6