N-[(1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]-4-phenylbenzamide

• ChemBase ID: 474239
• Molecular Formular: C24H26N4O3S
• Molecular Mass: 450.55324
• Monoisotopic Mass: 450.17256171
• SMILES: o1c(nnc1C)SCC(=O)N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CSc1nnc(o1)C
• InChI: InChI=1S/C24H26N4O3S/c1-17-26-27-24(31-17)32-16-22(29)28-13-5-6-18(15-28)14-25-23(30)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-4,7-12,18H,5-6,13-16H2,1H3,(H,25,30)
• InChIKey: VSYBVIZZPLWERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]-4-phenylbenzamide
• IUPAC Traditional name: N-[(1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]-4-phenylbenzamide
• Synonyms: N-[(1-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-piperidinyl)methyl]-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2308576
• LogD (pH = 7.4): 2.230858
• Log P: 2.230858
• Molar Refractivity: 126.8558 cm^3
• Polarizability: 48.867027 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -6.0
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 7