N-butyl-1-cyclohexyl-4-oxo-5-[4-(propan-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 685456
• Molecular Formular: C24H38N4O3
• Molecular Mass: 430.58352
• Monoisotopic Mass: 430.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C(C)C)C1CCCCC1
• InChI: InChI=1S/C24H38N4O3/c1-4-5-11-25-23(30)20-16-28(19-9-7-6-8-10-19)17-21(22(20)29)24(31)27-14-12-26(13-15-27)18(2)3/h16-19H,4-15H2,1-3H3,(H,25,30)
• InChIKey: ICPLFQXENBDVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-1-cyclohexyl-4-oxo-5-[4-(propan-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-butyl-1-cyclohexyl-5-(4-isopropylpiperazine-1-carbonyl)-4-oxopyridine-3-carboxamide
• Synonyms: N-butyl-1-cyclohexyl-5-[(4-isopropyl-1-piperazinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.40154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2326148
• LogD (pH = 7.4): 2.5163054
• Log P: 2.6321008
• Molar Refractivity: 123.4995 cm^3
• Polarizability: 47.419205 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -4.9
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 4