1-cyclohexyl-4-[6-(pyridin-4-yl)pyridine-3-carbonyl]-1,4-diazepane

• ChemBase ID: 549480
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(cc1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccncc1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H28N4O/c27-22(19-7-8-21(24-17-19)18-9-11-23-12-10-18)26-14-4-13-25(15-16-26)20-5-2-1-3-6-20/h7-12,17,20H,1-6,13-16H2
• InChIKey: HDTRNGYKLFYZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[6-(pyridin-4-yl)pyridine-3-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-cyclohexyl-4-[6-(pyridin-4-yl)pyridine-3-carbonyl]-1,4-diazepane
• Synonyms: 5-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-2,4'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.62382495
• LogD (pH = 7.4): 1.0008584
• Log P: 2.5753188
• Molar Refractivity: 107.3099 cm^3
• Polarizability: 42.668365 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.59
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3