(2E)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one

• ChemBase ID: 520458
• Molecular Formular: C24H23FN4O
• Molecular Mass: 402.4640232
• Monoisotopic Mass: 402.1855896
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C(=O)/C=C/c2ccncc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)/C=C/c1ccncc1)C
• InChI: InChI=1S/C24H23FN4O/c1-17-27-15-22(19-5-7-21(25)8-6-19)24(28-17)20-3-2-14-29(16-20)23(30)9-4-18-10-12-26-13-11-18/h4-13,15,20H,2-3,14,16H2,1H3/b9-4+
• InChIKey: ZTBYFRFEMDNQCZ-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one
• Synonyms: 5-(4-fluorophenyl)-2-methyl-4-{1-[(2E)-3-(4-pyridinyl)-2-propenoyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.514383
• LogD (pH = 7.4): 3.6435905
• Log P: 3.6455886
• Molar Refractivity: 115.3936 cm^3
• Polarizability: 44.639645 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -5.67
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4