4-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 576157
• Molecular Formular: C28H27FN4
• Molecular Mass: 438.5391832
• Monoisotopic Mass: 438.2219751
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C28H27FN4/c1-20-5-2-3-7-25(20)26-17-31-28(22-12-14-30-15-13-22)32-27(26)23-6-4-16-33(19-23)18-21-8-10-24(29)11-9-21/h2-3,5,7-15,17,23H,4,6,16,18-19H2,1H3
• InChIKey: GUBFSFLASPJZJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 4-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• Synonyms: 4-[1-(4-fluorobenzyl)-3-piperidinyl]-5-(2-methylphenyl)-2-(4-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7776384
• LogD (pH = 7.4): 4.482564
• Log P: 5.9647207
• Molar Refractivity: 141.1467 cm^3
• Polarizability: 51.708214 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.91
• LOG S: -5.96
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 5