2-ethyl-1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one

• ChemBase ID: 358423
• Molecular Formular: C26H29FN4O
• Molecular Mass: 432.5330632
• Monoisotopic Mass: 432.23253979
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)C(CC)CC)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1)CC
• InChI: InChI=1S/C26H29FN4O/c1-3-18(4-2)26(32)31-14-8-10-20(17-31)24-22(21-11-5-6-12-23(21)27)16-29-25(30-24)19-9-7-13-28-15-19/h5-7,9,11-13,15-16,18,20H,3-4,8,10,14,17H2,1-2H3
• InChIKey: GBJXHAABLCJGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 2-ethyl-1-{3-[5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• Synonyms: 4-[1-(2-ethylbutanoyl)-3-piperidinyl]-5-(2-fluorophenyl)-2-(3-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0696383
• LogD (pH = 7.4): 5.07815
• Log P: 5.07826
• Molar Refractivity: 134.1675 cm^3
• Polarizability: 49.274727 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.42
• LOG S: -5.67
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4