4-phenyl-1-[6-(pyridin-3-yl)pyridine-3-carbonyl]azepane

• ChemBase ID: 693055
• Molecular Formular: C23H23N3O
• Molecular Mass: 357.44822
• Monoisotopic Mass: 357.18411237
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(c2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cccnc1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H23N3O/c27-23(21-10-11-22(25-17-21)20-8-4-13-24-16-20)26-14-5-9-19(12-15-26)18-6-2-1-3-7-18/h1-4,6-8,10-11,13,16-17,19H,5,9,12,14-15H2
• InChIKey: VGGOQESWCZNIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.561619
• LogD (pH = 7.4): 3.5844266
• Log P: 3.584727
• Molar Refractivity: 106.7668 cm^3
• Polarizability: 42.285545 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -4.23
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3