1-[(6-methoxypyridin-3-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine

• ChemBase ID: 584601
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C17H22N4O/c1-14-11-16(5-6-18-14)21-9-7-20(8-10-21)13-15-3-4-17(22-2)19-12-15/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: HCISAFVTYKHNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methoxypyridin-3-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine
• IUPAC Traditional name: 1-[(6-methoxypyridin-3-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine
• Synonyms: 1-[(6-methoxypyridin-3-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.145187
• LogD (pH = 7.4): 0.3966049
• Log P: 1.785694
• Molar Refractivity: 88.2037 cm^3
• Polarizability: 33.549816 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -1.97
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4