1-(2,6-dimethylpyridin-4-yl)-4-(3-phenyl-1,2-oxazole-4-carbonyl)piperazine

• ChemBase ID: 860454
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(noc1)c1ccccc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-15-12-18(13-16(2)22-15)24-8-10-25(11-9-24)21(26)19-14-27-23-20(19)17-6-4-3-5-7-17/h3-7,12-14H,8-11H2,1-2H3
• InChIKey: SNTFSZZOWPQVDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyridin-4-yl)-4-(3-phenyl-1,2-oxazole-4-carbonyl)piperazine
• IUPAC Traditional name: 1-(2,6-dimethylpyridin-4-yl)-4-(3-phenyl-1,2-oxazole-4-carbonyl)piperazine
• Synonyms: 1-(2,6-dimethyl-4-pyridinyl)-4-[(3-phenyl-4-isoxazolyl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.54076344
• LogD (pH = 7.4): 0.8400942
• Log P: 2.452167
• Molar Refractivity: 104.7107 cm^3
• Polarizability: 40.101025 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.73
• LOG S: -2.47
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3