1-(3-methoxybenzoyl)-4-(2-methylpyridin-4-yl)piperazine

• ChemBase ID: 452056
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H21N3O2/c1-14-12-16(6-7-19-14)20-8-10-21(11-9-20)18(22)15-4-3-5-17(13-15)23-2/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: WGXNAGALPRXUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxybenzoyl)-4-(2-methylpyridin-4-yl)piperazine
• IUPAC Traditional name: 1-(3-methoxybenzoyl)-4-(2-methylpyridin-4-yl)piperazine
• Synonyms: 1-(3-methoxybenzoyl)-4-(2-methyl-4-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• Polarizability: 33.910374 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31761178
• LogD (pH = 7.4): 0.5146432
• Log P: 1.7655045
• Molar Refractivity: 90.3762 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -2.9