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

• ChemBase ID: 343921
• Molecular Formular: C25H27F2N3O
• Molecular Mass: 423.4981864
• Monoisotopic Mass: 423.21221894
• SMILES: c1(ncc(CN2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)cn1)c1cc(ccc1)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)c1cccc(c1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C25H27F2N3O/c1-18-4-2-5-20(10-18)24-28-13-19(14-29-24)15-30-9-3-8-25(16-30,17-31)12-21-6-7-22(26)11-23(21)27/h2,4-7,10-11,13-14,31H,3,8-9,12,15-17H2,1H3
• InChIKey: BJIALZRZTNBOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.858507
• LogD (pH = 7.4): 4.5711174
• Log P: 5.050906
• Molar Refractivity: 129.6325 cm^3
• Polarizability: 45.543118 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.07
• LOG S: -4.67
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6