methyl 2-[2-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)phenoxy]acetate

• ChemBase ID: 858019
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(Cc2c(OCC(=O)OC)cccc2)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COC(=O)COc1ccccc1CN1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2O3/c1-18-7-3-4-8-19(18)15-23-11-13-24(14-12-23)16-20-9-5-6-10-21(20)27-17-22(25)26-2/h3-10H,11-17H2,1-2H3
• InChIKey: INAYEMIALUMHTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)phenoxy]acetate
• IUPAC Traditional name: methyl 2-[2-({4-[(2-methylphenyl)methyl]piperazin-1-yl}methyl)phenoxy]acetate
• Synonyms: methyl (2-{[4-(2-methylbenzyl)-1-piperazinyl]methyl}phenoxy)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7087056
• LogD (pH = 7.4): 2.4778554
• Log P: 3.4658628
• Molar Refractivity: 107.6215 cm^3
• Polarizability: 42.026676 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -2.67
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8