5-(4-methylphenyl)-4-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}pyrimidine

• ChemBase ID: 671462
• Molecular Formular: C23H22F3N3
• Molecular Mass: 397.4360896
• Monoisotopic Mass: 397.17658238
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(c2c(c3ccc(cc3)C)cncn2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cncnc1C1CCCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C23H22F3N3/c1-15-4-6-16(7-5-15)18-11-27-14-28-23(18)17-3-2-10-29(12-17)13-19-20(24)8-9-21(25)22(19)26/h4-9,11,14,17H,2-3,10,12-13H2,1H3
• InChIKey: ZHRWVWSEADTYIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-4-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}pyrimidine
• IUPAC Traditional name: 5-(4-methylphenyl)-4-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}pyrimidine
• Synonyms: 5-(4-methylphenyl)-4-[1-(2,3,6-trifluorobenzyl)-3-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5307736
• LogD (pH = 7.4): 4.960254
• Log P: 5.1368647
• Molar Refractivity: 108.3253 cm^3
• Polarizability: 41.565285 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.71
• LOG S: -5.34
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4