N3-butyl-1-cyclohexyl-N5-[2-methyl-2-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 787404
• Molecular Formular: C25H40N4O4
• Molecular Mass: 460.6095
• Monoisotopic Mass: 460.30495578
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCC(N1CCOCC1)(C)C)C1CCCCC1
• InChI: InChI=1S/C25H40N4O4/c1-4-5-11-26-23(31)20-16-28(19-9-7-6-8-10-19)17-21(22(20)30)24(32)27-18-25(2,3)29-12-14-33-15-13-29/h16-17,19H,4-15,18H2,1-3H3,(H,26,31)(H,27,32)
• InChIKey: MCPWOUJCQTXRBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-butyl-1-cyclohexyl-N5-[2-methyl-2-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-butyl-1-cyclohexyl-N5-[2-methyl-2-(morpholin-4-yl)propyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-butyl-1-cyclohexyl-N'-[2-methyl-2-(4-morpholinyl)propyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.068455
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6101717
• LogD (pH = 7.4): 2.2652555
• Log P: 2.285218
• Molar Refractivity: 129.5359 cm^3
• Polarizability: 49.96298 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.06
• LOG S: -5.18
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 7