2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(pyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 499978
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CCN(CC1)c1ccncc1)N(C)C
• InChI: InChI=1S/C20H26N4O/c1-16-5-4-6-17(15-16)19(22(2)3)20(25)24-13-11-23(12-14-24)18-7-9-21-10-8-18/h4-10,15,19H,11-14H2,1-3H3
• InChIKey: GROQYDPDICKKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.59633183
• LogD (pH = 7.4): 1.1446627
• Log P: 2.2789805
• Molar Refractivity: 101.4791 cm^3
• Polarizability: 38.664272 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: 2.44
• LOG S: -3.75
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4