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

• ChemBase ID: 454298
• Molecular Formular: C25H31ClN2O2
• Molecular Mass: 426.97884
• Monoisotopic Mass: 426.20740592
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)CN1CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C25H31ClN2O2/c26-23-8-9-25-22(16-23)15-21(19-30-25)17-27-12-13-28(24(18-27)10-14-29)11-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-9,15-16,24,29H,4,7,10-14,17-19H2
• InChIKey: HKDWOQIEBCPHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.093858
• LogD (pH = 7.4): 2.7668962
• Log P: 4.1865463
• Molar Refractivity: 124.8293 cm^3
• Polarizability: 48.374462 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -4.05
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8