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

• ChemBase ID: 325194
• Molecular Formular: C26H29FN4O
• Molecular Mass: 432.5330632
• Monoisotopic Mass: 432.23253979
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)CCC(C)C)CCC1
• Canonical SMILES: CC(CCC(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1)C
• InChI: InChI=1S/C26H29FN4O/c1-18(2)11-12-24(32)31-14-6-8-20(17-31)25-22(21-9-3-4-10-23(21)27)16-29-26(30-25)19-7-5-13-28-15-19/h3-5,7,9-10,13,15-16,18,20H,6,8,11-12,14,17H2,1-2H3
• InChIKey: DTXVTMQADWQGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8409076
• LogD (pH = 7.4): 4.849419
• Log P: 4.8495293
• Molar Refractivity: 134.1416 cm^3
• Polarizability: 49.274727 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -5.86
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 5