3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 551542
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-14-21-18(23-28-14)13-24-9-11-25(12-10-24)20(27)16-7-8-17(22-19(16)26)15-5-3-2-4-6-15/h2-8H,9-13H2,1H3,(H,22,26)
• InChIKey: FZIPZPGGSBIOCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-6-phenyl-1H-pyridin-2-one
• Synonyms: 3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)-6-phenyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4303883
• LogD (pH = 7.4): 0.45748803
• Log P: 0.4586297
• Molar Refractivity: 106.6485 cm^3
• Polarizability: 39.15047 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.65
• LOG S: -2.52
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 4