2-(2H-1,3-benzodioxol-5-yl)-1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 774610
• Molecular Formular: C29H25FN4O3
• Molecular Mass: 496.5322032
• Monoisotopic Mass: 496.1910689
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H25FN4O3/c30-24-8-2-1-7-22(24)23-16-32-29(20-5-3-11-31-15-20)33-28(23)21-6-4-12-34(17-21)27(35)14-19-9-10-25-26(13-19)37-18-36-25/h1-3,5,7-11,13,15-16,21H,4,6,12,14,17-18H2
• InChIKey: HNUOQUOPNCJMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• Synonyms: 4-[1-(1,3-benzodioxol-5-ylacetyl)-3-piperidinyl]-5-(2-fluorophenyl)-2-(3-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.536745
• LogD (pH = 7.4): 4.545256
• Log P: 4.545366
• Molar Refractivity: 146.2529 cm^3
• Polarizability: 53.94869 Å^3
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.83
• LOG S: -5.48
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 5