N-[2-(azepan-1-yl)-2-phenylethyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 826685
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H25FN4O/c23-21-20(25-19-12-6-9-15-27(19)21)22(28)24-16-18(17-10-4-3-5-11-17)26-13-7-1-2-8-14-26/h3-6,9-12,15,18H,1-2,7-8,13-14,16H2,(H,24,28)
• InChIKey: HCXZQKAXLXGMFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 108.7553 cm^3
• Polarizability: 40.902107 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.566081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43666467
• LogD (pH = 7.4): 2.1794524
• Log P: 3.3490016

供应商提供(Chembridge)

• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.59