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

• ChemBase ID: 353905
• Molecular Formular: C23H23FN4O
• Molecular Mass: 390.4533232
• Monoisotopic Mass: 390.1855896
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C23H23FN4O/c1-2-21(29)28-12-6-8-17(15-28)22-19(18-9-3-4-10-20(18)24)14-26-23(27-22)16-7-5-11-25-13-16/h3-5,7,9-11,13-14,17H,2,6,8,12,15H2,1H3
• InChIKey: JDAFUERWTQNKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6924987
• LogD (pH = 7.4): 3.70101
• Log P: 3.70112
• Molar Refractivity: 120.391 cm^3
• Polarizability: 43.741943 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -4.58
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3