2-methyl-4-(2-methylphenyl)-1-(pyridin-4-ylmethyl)piperazine

• ChemBase ID: 861679
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2ccncc2)CC1)C
• Canonical SMILES: CC1CN(CCN1Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C18H23N3/c1-15-5-3-4-6-18(15)21-12-11-20(16(2)13-21)14-17-7-9-19-10-8-17/h3-10,16H,11-14H2,1-2H3
• InChIKey: IGDBHRCWCSQGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(2-methylphenyl)-1-(pyridin-4-ylmethyl)piperazine
• IUPAC Traditional name: 2-methyl-4-(2-methylphenyl)-1-(pyridin-4-ylmethyl)piperazine
• Synonyms: 2-methyl-4-(2-methylphenyl)-1-(4-pyridinylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0569636
• LogD (pH = 7.4): 2.7959597
• Log P: 3.3652062
• Molar Refractivity: 88.4524 cm^3
• Polarizability: 33.81479 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.76
• LOG S: -1.3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3