2-(4-{[4-(benzyloxy)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol

• ChemBase ID: 528172
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: N1(C(CN(CC1)Cc1ccc(OCc2ccccc2)cc1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C23H32N2O2/c1-19(2)25-14-13-24(17-22(25)12-15-26)16-20-8-10-23(11-9-20)27-18-21-6-4-3-5-7-21/h3-11,19,22,26H,12-18H2,1-2H3
• InChIKey: JCLIVIBVRFANSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(benzyloxy)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[4-(benzyloxy)phenyl]methyl}-1-isopropylpiperazin-2-yl)ethanol
• Synonyms: 2-{4-[4-(benzyloxy)benzyl]-1-isopropyl-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4094953
• LogD (pH = 7.4): 2.0656474
• Log P: 3.5315719
• Molar Refractivity: 111.7219 cm^3
• Polarizability: 43.8272 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: 4.61
• LOG S: -2.44
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7