2-(dimethylamino)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(3-methylphenyl)ethan-1-one

• ChemBase ID: 558702
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CCN(CC1)c1cc(C)nc(c1)C)N(C)C
• InChI: InChI=1S/C22H30N4O/c1-16-7-6-8-19(13-16)21(24(4)5)22(27)26-11-9-25(10-12-26)20-14-17(2)23-18(3)15-20/h6-8,13-15,21H,9-12H2,1-5H3
• InChIKey: DODGMVKPXOUMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
• Synonyms: 2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-N,N-dimethyl-1-(3-methylphenyl)-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2620646
• LogD (pH = 7.4): 0.62995136
• Log P: 2.5417209
• Molar Refractivity: 110.6621 cm^3
• Polarizability: 42.197124 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.36
• LOG S: -4.74
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4