1-[2-(5-chloro-2-methoxypyridin-4-yl)pyridine-4-carbonyl]-4-methylpiperazine

• ChemBase ID: 770278
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c2c(cnc(c2)OC)Cl)ncc1
• Canonical SMILES: COc1ncc(c(c1)c1nccc(c1)C(=O)N1CCN(CC1)C)Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-21-5-7-22(8-6-21)17(23)12-3-4-19-15(9-12)13-10-16(24-2)20-11-14(13)18/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: NQFZENPRHUXFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-chloro-2-methoxypyridin-4-yl)pyridine-4-carbonyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[2-(5-chloro-2-methoxypyridin-4-yl)pyridine-4-carbonyl]-4-methylpiperazine
• Synonyms: 5'-chloro-2'-methoxy-4-[(4-methylpiperazin-1-yl)carbonyl]-2,4'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.48189825
• LogD (pH = 7.4): 1.6685088
• Log P: 1.7569196
• Molar Refractivity: 93.0118 cm^3
• Polarizability: 36.735615 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.87
• LOG S: -2.47
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3