N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 588119
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C21H21FN4O2/c22-18-8-2-1-6-15(18)13-25-10-5-7-16(14-25)24-20(27)17-12-23-19-9-3-4-11-26(19)21(17)28/h1-4,6,8-9,11-12,16H,5,7,10,13-14H2,(H,24,27)
• InChIKey: KCRYHWAPXNLFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.51235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.099010415
• LogD (pH = 7.4): 1.6413933
• Log P: 1.8934269
• Molar Refractivity: 105.7816 cm^3
• Polarizability: 39.381733 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -2.98
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 4