1-[2-(2-ethylphenyl)pyridine-4-carbonyl]-4-methylpiperazine

• ChemBase ID: 409292
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c2c(CC)cccc2)ncc1
• Canonical SMILES: CCc1ccccc1c1nccc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H23N3O/c1-3-15-6-4-5-7-17(15)18-14-16(8-9-20-18)19(23)22-12-10-21(2)11-13-22/h4-9,14H,3,10-13H2,1-2H3
• InChIKey: WXSQWCYQAJRTJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-ethylphenyl)pyridine-4-carbonyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[2-(2-ethylphenyl)pyridine-4-carbonyl]-4-methylpiperazine
• Synonyms: 1-[2-(2-ethylphenyl)isonicotinoyl]-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6038469
• LogD (pH = 7.4): 2.8008318
• Log P: 2.891751
• Molar Refractivity: 93.2294 cm^3
• Polarizability: 36.86556 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -3.15
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3