N3-{3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}piperidine-1,3-dicarboxamide

• ChemBase ID: 735004
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: n1c(noc1c1cc(NC(=O)C2CN(C(=O)N)CCC2)ccc1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)Nc1cccc(c1)c1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C22H23N5O3/c1-14-7-9-15(10-8-14)19-25-21(30-26-19)16-4-2-6-18(12-16)24-20(28)17-5-3-11-27(13-17)22(23)29/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H2,23,29)(H,24,28)
• InChIKey: HNHLJAPUUFJPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-{3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}piperidine-1,3-dicarboxamide
• Synonyms: N~3~-{3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl}piperidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.62056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6429482
• LogD (pH = 7.4): 3.6429482
• Log P: 3.6429484
• Molar Refractivity: 135.6112 cm^3
• Polarizability: 43.46212 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.46
• LOG S: -4.26
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 4