1-(2,6-dimethylpyridin-4-yl)-4-(2,4,5-trimethylbenzoyl)piperazine

• ChemBase ID: 445720
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C(=O)(c1cc(c(cc1C)C)C)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C21H27N3O/c1-14-10-16(3)20(11-15(14)2)21(25)24-8-6-23(7-9-24)19-12-17(4)22-18(5)13-19/h10-13H,6-9H2,1-5H3
• InChIKey: HNSNLORNWNIAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyridin-4-yl)-4-(2,4,5-trimethylbenzoyl)piperazine
• IUPAC Traditional name: 1-(2,6-dimethylpyridin-4-yl)-4-(2,4,5-trimethylbenzoyl)piperazine
• Synonyms: 1-(2,6-dimethyl-4-pyridinyl)-4-(2,4,5-trimethylbenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6834065
• LogD (pH = 7.4): 1.9827373
• Log P: 3.59481
• Molar Refractivity: 103.6281 cm^3
• Polarizability: 38.45512 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.44
• LOG S: -5.92
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2