N3-[2-(3-chlorophenyl)ethyl]-N5-cyclohexyl-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 542914
• Molecular Formular: C24H28ClN3O3
• Molecular Mass: 441.95042
• Monoisotopic Mass: 441.18191945
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCCc1cc(Cl)ccc1)C(=O)NC1CCCCC1
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1
• InChI: InChI=1S/C24H28ClN3O3/c25-17-6-4-5-16(13-17)11-12-26-23(30)20-14-28(19-9-10-19)15-21(22(20)29)24(31)27-18-7-2-1-3-8-18/h4-6,13-15,18-19H,1-3,7-12H2,(H,26,30)(H,27,31)
• InChIKey: GZSBJYHKPPOKGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(3-chlorophenyl)ethyl]-N5-cyclohexyl-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[2-(3-chlorophenyl)ethyl]-N5-cyclohexyl-1-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-[2-(3-chlorophenyl)ethyl]-N'-cyclohexyl-1-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.52
• LOG S: -7.9
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 3.5467663
• LogD (pH = 7.4): 3.5467668
• Log P: 3.5467668
• Molar Refractivity: 120.8953 cm^3
• Polarizability: 46.314972 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.520801
• H Acceptors: 4
• H Donor: 2