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

• ChemBase ID: 729923
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cnc(c2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cccnc1)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H28N4O/c27-22(19-9-10-21(24-17-19)18-6-4-11-23-16-18)26-13-5-12-25(14-15-26)20-7-2-1-3-8-20/h4,6,9-11,16-17,20H,1-3,5,7-8,12-15H2
• InChIKey: VTXJDFGKLAJSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.62828755
• LogD (pH = 7.4): 1.0048318
• Log P: 2.5753188
• Molar Refractivity: 107.3099 cm^3
• Polarizability: 42.670338 Å^3
• Polar Surface Area: 49.33 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -3.67
• Polar Surface Area: 49.33 Å^2