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

• ChemBase ID: 352931
• Molecular Formular: C29H24F2N4O
• Molecular Mass: 482.5238664
• Monoisotopic Mass: 482.19181785
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)/C=C/c2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C29H24F2N4O/c30-23-9-3-6-20(16-23)12-13-27(36)35-15-5-8-22(19-35)28-25(24-10-1-2-11-26(24)31)18-33-29(34-28)21-7-4-14-32-17-21/h1-4,6-7,9-14,16-18,22H,5,8,15,19H2/b13-12+
• InChIKey: OMMNYYVFWJNKPN-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6272774
• LogD (pH = 7.4): 5.635789
• Log P: 5.635899
• Molar Refractivity: 146.3967 cm^3
• Polarizability: 52.81209 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: 4.58
• LOG S: -7.59
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5