1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase ID: 603494
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H28N4O2/c1-16-6-3-4-8-20(16)24-12-10-23(11-13-24)18-7-5-9-25(15-18)21(26)19-14-17(2)27-22-19/h3-4,6,8,14,18H,5,7,9-13,15H2,1-2H3
• InChIKey: XCKHVFWOWWUHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• Synonyms: 1-{1-[(5-methyl-3-isoxazolyl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1322664
• LogD (pH = 7.4): 2.6908927
• Log P: 2.9570656
• Molar Refractivity: 107.9696 cm^3
• Polarizability: 40.063175 Å^3
• Polar Surface Area: 52.82 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: 1.93
• LOG S: -3.68
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3