2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 362097
• Molecular Formular: C15H23ClN2O3
• Molecular Mass: 314.80772
• Monoisotopic Mass: 314.13972029
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C15H23ClN2O3/c1-20-14-10-13(16)9-12(15(14)21-2)11-18-5-3-17(4-6-18)7-8-19/h9-10,19H,3-8,11H2,1-2H3
• InChIKey: MWRQBTMDXLZGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(5-chloro-2,3-dimethoxyphenyl)methyl]piperazin-1-yl}ethanol
• Synonyms: 2-[4-(5-chloro-2,3-dimethoxybenzyl)-1-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8850978
• LogD (pH = 7.4): 0.8379684
• Log P: 1.3603623
• Molar Refractivity: 84.6743 cm^3
• Polarizability: 33.074654 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -0.56
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4