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

• ChemBase ID: 602117
• Molecular Formular: C29H35N3O2
• Molecular Mass: 457.6071
• Monoisotopic Mass: 457.27292738
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)NC1CCCCCCC1
• InChI: InChI=1S/C29H35N3O2/c1-22-20-27(33)28(29(34)31-24-14-8-3-2-4-9-15-24)26(18-17-23-12-6-5-7-13-23)32(22)21-25-16-10-11-19-30-25/h5-7,10-13,16,19-20,24H,2-4,8-9,14-15,17-18,21H2,1H3,(H,31,34)
• InChIKey: URNJWWNNVDCEHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.297882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4251275
• LogD (pH = 7.4): 5.4422736
• Log P: 5.4424973
• Molar Refractivity: 138.7122 cm^3
• Polarizability: 52.584393 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: -7.26
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 7