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

• ChemBase ID: 717351
• Molecular Formular: C17H27ClN2O
• Molecular Mass: 310.86208
• Monoisotopic Mass: 310.18119117
• SMILES: N1(C(CN(Cc2ccc(Cl)cc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H27ClN2O/c1-14(2)11-20-9-8-19(13-17(20)7-10-21)12-15-3-5-16(18)6-4-15/h3-6,14,17,21H,7-13H2,1-2H3
• InChIKey: OLJFPEHPKWBXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21191551
• LogD (pH = 7.4): 1.3282465
• Log P: 3.0397348
• Molar Refractivity: 90.0277 cm^3
• Polarizability: 35.388596 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.26
• LOG S: -1.21
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5