3-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 406948
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C21H21FN4O2/c1-14-4-2-6-19-23-12-18(21(28)26(14)19)20(27)25-11-3-5-17(13-25)24-16-9-7-15(22)8-10-16/h2,4,6-10,12,17,24H,3,5,11,13H2,1H3
• InChIKey: SFANCGGUWQFZHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-6-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-({3-[(4-fluorophenyl)amino]-1-piperidinyl}carbonyl)-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8162485
• LogD (pH = 7.4): 1.8501078
• Log P: 1.8505571
• Molar Refractivity: 108.1485 cm^3
• Polarizability: 39.009308 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.7
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 3