2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-4-hydroxyquinoline-6-carboxamide

• ChemBase ID: 829574
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c12c(nc(cc2O)CN2CCN(C3CCCCC3)CCC2)ccc(c1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c23-22(28)16-7-8-20-19(13-16)21(27)14-17(24-20)15-25-9-4-10-26(12-11-25)18-5-2-1-3-6-18/h7-8,13-14,18H,1-6,9-12,15H2,(H2,23,28)(H,24,27)
• InChIKey: HCDGXUXWIUEIIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-4-hydroxyquinoline-6-carboxamide
• IUPAC Traditional name: 2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-4-hydroxyquinoline-6-carboxamide
• Synonyms: 2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-4-hydroxyquinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.392114
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0492562
• LogD (pH = 7.4): -0.04819446
• Log P: 1.6615782
• Molar Refractivity: 110.9888 cm^3
• Polarizability: 44.08073 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.53
• LOG S: -4.15
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4