1-(2-phenylquinoline-4-carbonyl)azepan-4-amine

• ChemBase ID: 737461
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: c1(C(=O)N2CCC(N)CCC2)cc(nc2c1cccc2)c1ccccc1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c23-17-9-6-13-25(14-12-17)22(26)19-15-21(16-7-2-1-3-8-16)24-20-11-5-4-10-18(19)20/h1-5,7-8,10-11,15,17H,6,9,12-14,23H2
• InChIKey: FKSSVTHJZQZAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylquinoline-4-carbonyl)azepan-4-amine
• IUPAC Traditional name: 1-(2-phenylquinoline-4-carbonyl)azepan-4-amine
• Synonyms: 1-[(2-phenyl-4-quinolinyl)carbonyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1712685
• LogD (pH = 7.4): 0.7147783
• Log P: 3.190509
• Molar Refractivity: 103.6417 cm^3
• Polarizability: 42.706062 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.76
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 2