3-[4-(2,6-dimethylpyridine-4-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane

• ChemBase ID: 396375
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: C(=O)(c1cc(nc(c1)C)C)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: O=C(c1cc(C)nc(c1)C)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C19H28N4O/c1-14-11-17(12-15(2)20-14)19(24)23-9-7-22(8-10-23)18-13-21-5-3-16(18)4-6-21/h11-12,16,18H,3-10,13H2,1-2H3
• InChIKey: GOQPWMWEWPYORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,6-dimethylpyridine-4-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 3-[4-(2,6-dimethylpyridine-4-carbonyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• Synonyms: 3-[4-(2,6-dimethylisonicotinoyl)piperazin-1-yl]quinuclidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2297602
• LogD (pH = 7.4): -1.3923844
• Log P: 0.5390747
• Molar Refractivity: 95.9763 cm^3
• Polarizability: 36.91624 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.13
• LOG S: -3.02
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 2