1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 511473
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C23H24N4O/c1-16-6-3-4-8-20(16)21-15-25-23(19-7-5-11-24-14-19)26-22(21)18-9-12-27(13-10-18)17(2)28/h3-8,11,14-15,18H,9-10,12-13H2,1-2H3
• InChIKey: GALQBBRBFXRMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• Synonyms: 4-(1-acetyl-4-piperidinyl)-5-(2-methylphenyl)-2-(3-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2503333
• LogD (pH = 7.4): 3.2589355
• Log P: 3.2590466
• Molar Refractivity: 120.7429 cm^3
• Polarizability: 44.058006 Å^3
• Polar Surface Area: 58.98 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -3.92
• Polar Surface Area: 58.98 Å^2