5-[3-(4-fluorophenoxy)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 691692
• Molecular Formular: C21H19FN4O2
• Molecular Mass: 378.3995632
• Monoisotopic Mass: 378.14920409
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(Oc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OC1CCCN(C1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H19FN4O2/c22-17-5-7-18(8-6-17)28-19-4-2-10-26(14-19)21(27)16-12-24-20(25-13-16)15-3-1-9-23-11-15/h1,3,5-9,11-13,19H,2,4,10,14H2
• InChIKey: AEQOORRNRKZLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-fluorophenoxy)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 5-[3-(4-fluorophenoxy)piperidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• Synonyms: 5-{[3-(4-fluorophenoxy)piperidin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5862248
• LogD (pH = 7.4): 2.5944338
• Log P: 2.5945396
• Molar Refractivity: 112.8281 cm^3
• Polarizability: 39.17536 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.25
• LOG S: -3.88
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 4