N3-tert-butyl-1-cyclohexyl-N5-[(1-methylpiperidin-3-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 725078
• Molecular Formular: C24H38N4O3
• Molecular Mass: 430.58352
• Monoisotopic Mass: 430.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC1CN(CCC1)C)C(=O)NC(C)(C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C24H38N4O3/c1-24(2,3)26-23(31)20-16-28(18-10-6-5-7-11-18)15-19(21(20)29)22(30)25-13-17-9-8-12-27(4)14-17/h15-18H,5-14H2,1-4H3,(H,25,30)(H,26,31)
• InChIKey: FLXKNKBMMNQVGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.65121883
• LogD (pH = 7.4): 1.1215724
• Log P: 2.0469465
• Molar Refractivity: 123.4876 cm^3
• Polarizability: 47.419205 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -5.63
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 6