1-cyclohexyl-N3-methyl-4-oxo-N5-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 848157
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCCc1ccccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCCc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-23-21(27)18-14-25(17-10-6-3-7-11-17)15-19(20(18)26)22(28)24-13-12-16-8-4-2-5-9-16/h2,4-5,8-9,14-15,17H,3,6-7,10-13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: XFOLTDJPGBQMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N3-methyl-4-oxo-N5-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclohexyl-N3-methyl-4-oxo-N5-(2-phenylethyl)pyridine-3,5-dicarboxamide
• Synonyms: 1-cyclohexyl-N-methyl-4-oxo-N'-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4771574
• LogD (pH = 7.4): 2.4771576
• Log P: 2.4771576
• Molar Refractivity: 108.8793 cm^3
• Polarizability: 41.480076 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: 1.45
• LOG S: -6.52
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6