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

• ChemBase ID: 773792
• Molecular Formular: C29H25FN4O
• Molecular Mass: 464.5334032
• Monoisotopic Mass: 464.20123966
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)/C=C/c2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1)/C=C/c1ccccc1F
• InChI: InChI=1S/C29H25FN4O/c30-26-11-5-4-9-22(26)12-13-27(35)34-18-6-10-24(20-34)28-25(21-7-2-1-3-8-21)19-32-29(33-28)23-14-16-31-17-15-23/h1-5,7-9,11-17,19,24H,6,10,18,20H2/b13-12+
• InChIKey: OAMSXBUKCODQRI-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.486311
• LogD (pH = 7.4): 5.488895
• Log P: 5.4889283
• Molar Refractivity: 146.1803 cm^3
• Polarizability: 53.189877 Å^3
• Polar Surface Area: 58.98 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: 4.44
• LOG S: -7.39
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5