4-{[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-chlorophenol

• ChemBase ID: 532290
• Molecular Formular: C20H25ClN2O2
• Molecular Mass: 360.8777
• Monoisotopic Mass: 360.16045573
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)Cl)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H25ClN2O2/c21-19-12-17(6-7-20(19)25)13-22-9-10-23(18(15-22)8-11-24)14-16-4-2-1-3-5-16/h1-7,12,18,24-25H,8-11,13-15H2
• InChIKey: RLDNXZTVUJNQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-chlorophenol
• IUPAC Traditional name: 4-{[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-chlorophenol
• Synonyms: 4-{[4-benzyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-chlorophenol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 3.79
• LOG S: -1.44

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.723778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.53179586
• LogD (pH = 7.4): 2.1854713
• Log P: 2.4250917
• Molar Refractivity: 102.877 cm^3
• Polarizability: 40.079357 Å^3
• Polar Surface Area: 46.94 Å^2