N-cyclooctyl-5-(4-ethylpiperazine-1-carbonyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 546807
• Molecular Formular: C27H37N5O3
• Molecular Mass: 479.61438
• Monoisotopic Mass: 479.28964007
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H37N5O3/c1-2-30-14-16-32(17-15-30)27(35)24-20-31(18-22-12-8-9-13-28-22)19-23(25(24)33)26(34)29-21-10-6-4-3-5-7-11-21/h8-9,12-13,19-21H,2-7,10-11,14-18H2,1H3,(H,29,34)
• InChIKey: HUJHKIKDXVHOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-5-(4-ethylpiperazine-1-carbonyl)-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cyclooctyl-5-(4-ethylpiperazine-1-carbonyl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-cyclooctyl-5-[(4-ethyl-1-piperazinyl)carbonyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044118
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2138333
• LogD (pH = 7.4): 2.303997
• Log P: 2.3690367
• Molar Refractivity: 136.3426 cm^3
• Polarizability: 52.428867 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -4.42
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5