N-cyclooctyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 623589
• Molecular Formular: C29H35N3O2
• Molecular Mass: 457.6071
• Monoisotopic Mass: 457.27292738
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)CCc1ccccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)CCc1ccccc1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C29H35N3O2/c1-22-20-27(33)28(29(34)31-25-12-8-3-2-4-9-13-25)26(15-14-23-10-6-5-7-11-23)32(22)21-24-16-18-30-19-17-24/h5-7,10-11,16-20,25H,2-4,8-9,12-15,21H2,1H3,(H,31,34)
• InChIKey: RDKUMHWQPUMWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cyclooctyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-cyclooctyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.291607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.338833
• LogD (pH = 7.4): 5.360737
• Log P: 5.3610253
• Molar Refractivity: 139.2344 cm^3
• Polarizability: 52.583256 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.2
• LOG S: -6.62
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 7