1-cyclohexyl-N3-(cyclohexylmethyl)-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 686173
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC1CCCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)NCC1CCCCC1
• InChI: InChI=1S/C23H33N3O3/c27-21-19(22(28)24-13-16-7-3-1-4-8-16)14-26(18-9-5-2-6-10-18)15-20(21)23(29)25-17-11-12-17/h14-18H,1-13H2,(H,24,28)(H,25,29)
• InChIKey: BGNNNHBTGKFCKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N3-(cyclohexylmethyl)-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclohexyl-N3-(cyclohexylmethyl)-N5-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-cyclohexyl-N-(cyclohexylmethyl)-N'-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0438704
• LogD (pH = 7.4): 3.043871
• Log P: 3.043871
• Molar Refractivity: 112.4679 cm^3
• Polarizability: 43.32698 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -7.09
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6