N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase ID: 628898
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nnc(o1)C)C)CCCc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c1-15-22-23-18(28-15)14-24(2)19(26)13-17-20(27)21-10-12-25(17)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-14H2,1-2H3,(H,21,27)
• InChIKey: JIIOCWFMNBPMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• Synonyms: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.642495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.638434
• LogD (pH = 7.4): -0.29623243
• Log P: -0.15942986
• Molar Refractivity: 106.242 cm^3
• Polarizability: 40.220177 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.32
• LOG S: -1.75
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 8