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

• ChemBase ID: 460707
• Molecular Formular: C28H26F2N4
• Molecular Mass: 456.5296464
• Monoisotopic Mass: 456.21255329
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Cc1ccccc1c1cnc(nc1C1CCCN(C1)Cc1ccc(c(c1)F)F)c1ccncc1
• InChI: InChI=1S/C28H26F2N4/c1-19-5-2-3-7-23(19)24-16-32-28(21-10-12-31-13-11-21)33-27(24)22-6-4-14-34(18-22)17-20-8-9-25(29)26(30)15-20/h2-3,5,7-13,15-16,22H,4,6,14,17-18H2,1H3
• InChIKey: JMGNWAWVAOAAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.395202
• LogD (pH = 7.4): 5.189584
• Log P: 6.1116915
• Molar Refractivity: 141.3631 cm^3
• Polarizability: 51.297977 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: 4.98
• LOG S: -6.3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 5