3-[4-(dimethylamino)azepane-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 653265
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-22(2)16-9-6-13-23(14-12-16)20(25)17-10-11-18(21-19(17)24)15-7-4-3-5-8-15/h3-5,7-8,10-11,16H,6,9,12-14H2,1-2H3,(H,21,24)
• InChIKey: JWQZELYEQRBGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)azepane-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[4-(dimethylamino)azepane-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• Synonyms: 3-{[4-(dimethylamino)-1-azepanyl]carbonyl}-6-phenyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.281227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.348875
• LogD (pH = 7.4): -1.2702729
• Log P: 0.67151743
• Molar Refractivity: 101.514 cm^3
• Polarizability: 38.183914 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.81
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3