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

• ChemBase ID: 834523
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cccc(n1)C
• InChI: InChI=1S/C20H28N4O/c1-16-5-3-7-18(21-16)13-23-10-11-24(20(15-23)9-12-25)14-19-8-4-6-17(2)22-19/h3-8,20,25H,9-15H2,1-2H3
• InChIKey: DKXSNYMLTLSPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.73088646
• LogD (pH = 7.4): 0.73645794
• Log P: 0.90619934
• Molar Refractivity: 99.9161 cm^3
• Polarizability: 39.33662 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -1.72
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6