1-{[3-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 692081
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1cc(CN2CC(C(=O)N)CCC2)ccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C21H28N4O2/c1-2-3-9-18-12-19(26)24-21(23-18)16-7-4-6-15(11-16)13-25-10-5-8-17(14-25)20(22)27/h4,6-7,11-12,17H,2-3,5,8-10,13-14H2,1H3,(H2,22,27)(H,23,24,26)
• InChIKey: RIJNIGGUANBTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[3-(4-butyl-6-oxo-1H-pyrimidin-2-yl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-[3-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)benzyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.268303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7775625
• LogD (pH = 7.4): 0.883071
• Log P: 1.8811165
• Molar Refractivity: 108.1581 cm^3
• Polarizability: 40.90438 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.93
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 7