2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 703341
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: N1(C(CN(Cc2ccc(cc2)C)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H32N2O2/c1-18-4-6-20(7-5-18)15-24-11-12-25(22(17-24)10-13-26)16-21-8-9-23(27-3)19(2)14-21/h4-9,14,22,26H,10-13,15-17H2,1-3H3
• InChIKey: MEKGVRBQVYLSIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[1-(4-methoxy-3-methylbenzyl)-4-(4-methylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9614942
• LogD (pH = 7.4): 2.7231557
• Log P: 3.7850316
• Molar Refractivity: 112.6369 cm^3
• Polarizability: 43.67135 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.69
• LOG S: -2.08
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6