N-[2-(azepan-1-yl)-2-phenylethyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 540687
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H27N3O2/c1-23-13-9-12-18(21(23)26)20(25)22-16-19(17-10-5-4-6-11-17)24-14-7-2-3-8-15-24/h4-6,9-13,19H,2-3,7-8,14-16H2,1H3,(H,22,25)
• InChIKey: OAQDSDSVXOXEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-1-methyl-2-oxopyridine-3-carboxamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.471518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8327546
• LogD (pH = 7.4): 0.7832238
• Log P: 2.342334
• Molar Refractivity: 104.7801 cm^3
• Polarizability: 39.954014 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.45
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5