2-{4-[(3,5-dimethylphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 697573
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: N1(C(CN(Cc2cc(cc(c2)C)C)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C22H31N3O/c1-17-11-18(2)13-20(12-17)14-24-8-9-25(22(16-24)7-10-26)15-21-6-4-5-19(3)23-21/h4-6,11-13,22,26H,7-10,14-16H2,1-3H3
• InChIKey: PZGDWAJYJDCPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3,5-dimethylphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(3,5-dimethylphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{4-(3,5-dimethylbenzyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22160953
• LogD (pH = 7.4): 2.0456655
• Log P: 2.9378724
• Molar Refractivity: 108.0861 cm^3
• Polarizability: 42.021133 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -2.13
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6