N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase ID: 528241
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: n1(c(=O)cccc1)CC(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1ccccc1=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H27N3O2/c25-20(17-24-15-9-6-12-21(24)26)22-16-19(18-10-4-3-5-11-18)23-13-7-1-2-8-14-23/h3-6,9-12,15,19H,1-2,7-8,13-14,16-17H2,(H,22,25)
• InChIKey: HTYYHHPBHMTPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2-oxopyridin-1-yl)acetamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-2-(2-oxopyridin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.57336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92406887
• LogD (pH = 7.4): 0.7060401
• Log P: 2.2330742
• Molar Refractivity: 104.7904 cm^3
• Polarizability: 39.954014 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: 1.95
• LOG S: -3.44
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6