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

• ChemBase ID: 325974
• Molecular Formular: C23H31ClN2O3
• Molecular Mass: 418.95684
• Monoisotopic Mass: 418.20232054
• SMILES: c1(c(c(CN2CC(N(CCc3ccccc3)CC2)CCO)ccc1OC)Cl)OC
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C23H31ClN2O3/c1-28-21-9-8-19(22(24)23(21)29-2)16-25-13-14-26(20(17-25)11-15-27)12-10-18-6-4-3-5-7-18/h3-9,20,27H,10-17H2,1-2H3
• InChIKey: HMSXLMHQGGIWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.640542
• LogD (pH = 7.4): 2.3963306
• Log P: 3.4932234
• Molar Refractivity: 118.5775 cm^3
• Polarizability: 46.286354 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.3
• LOG S: -2.47
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7