N-[2-(azepan-1-yl)-2-phenylethyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 609053
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(=O)cc(C(=O)NCC(N2CCCCCC2)c2ccccc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-2-24-15-12-19(16-21(24)26)22(27)23-17-20(18-10-6-5-7-11-18)25-13-8-3-4-9-14-25/h5-7,10-12,15-16,20H,2-4,8-9,13-14,17H2,1H3,(H,23,27)
• InChIKey: BOZBHRGUSOSINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-1-ethyl-2-oxopyridine-4-carboxamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.731027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6281371
• LogD (pH = 7.4): 0.98784125
• Log P: 2.5469527
• Molar Refractivity: 109.4536 cm^3
• Polarizability: 41.79736 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -4.01
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6