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

• ChemBase ID: 319277
• Molecular Formular: C18H29ClN2O
• Molecular Mass: 324.88866
• Monoisotopic Mass: 324.19684124
• SMILES: N1(C(CN(Cc2c(Cl)cccc2)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H29ClN2O/c1-15(2)7-9-21-11-10-20(14-17(21)8-12-22)13-16-5-3-4-6-18(16)19/h3-6,15,17,22H,7-14H2,1-2H3
• InChIKey: IGHOOLCYHLFTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-chlorophenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-chlorophenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-(2-chlorobenzyl)-1-(3-methylbutyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1762832
• LogD (pH = 7.4): 1.7411257
• Log P: 3.4063497
• Molar Refractivity: 94.7057 cm^3
• Polarizability: 37.23675 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.79
• LOG S: -1.89
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6