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

• ChemBase ID: 843383
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H28N2O3/c1-27-22(26)20-9-7-19(8-10-20)15-23-12-13-24(21(17-23)11-14-25)16-18-5-3-2-4-6-18/h2-10,21,25H,11-17H2,1H3
• InChIKey: ZZCUMIMCWPHVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14112392
• LogD (pH = 7.4): 1.9083557
• Log P: 2.919337
• Molar Refractivity: 108.1166 cm^3
• Polarizability: 42.017796 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -1.69
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7