5-(4-fluorophenyl)-2-methyl-4-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}pyrimidine

• ChemBase ID: 477914
• Molecular Formular: C25H26FN3
• Molecular Mass: 387.4924432
• Monoisotopic Mass: 387.21107607
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C25H26FN3/c1-19-27-17-24(21-11-13-23(26)14-12-21)25(28-19)22-10-6-16-29(18-22)15-5-9-20-7-3-2-4-8-20/h2-5,7-9,11-14,17,22H,6,10,15-16,18H2,1H3/b9-5+
• InChIKey: QUDOFIPEDCLSHP-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-2-methyl-4-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}pyrimidine
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-methyl-4-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}pyrimidine
• Synonyms: 5-(4-fluorophenyl)-2-methyl-4-{1-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7185874
• LogD (pH = 7.4): 4.5053673
• Log P: 5.5627813
• Molar Refractivity: 117.7943 cm^3
• Polarizability: 45.836136 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.92
• LOG S: -6.31
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5