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

• ChemBase ID: 577095
• Molecular Formular: C21H21ClN4O2
• Molecular Mass: 396.87004
• Monoisotopic Mass: 396.13530361
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C21H21ClN4O2/c22-16-8-6-15(7-9-16)13-25-10-3-4-17(14-25)24-20(27)18-12-23-19-5-1-2-11-26(19)21(18)28/h1-2,5-9,11-12,17H,3-4,10,13-14H2,(H,24,27)
• InChIKey: YZTVBWFNKZBRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.498583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5935621
• LogD (pH = 7.4): 2.117549
• Log P: 2.3547697
• Molar Refractivity: 110.37 cm^3
• Polarizability: 41.581436 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: 2.51
• LOG S: -3.55
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 4