3-(1-methyl-1H-imidazole-2-carbonyl)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

• ChemBase ID: 859086
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(nc(on1)CN1CC(C(=O)c2n(ccn2)C)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C25H31N5O2/c1-18-7-9-20(10-8-18)25(11-3-4-12-25)24-27-21(32-28-24)17-30-14-5-6-19(16-30)22(31)23-26-13-15-29(23)2/h7-10,13,15,19H,3-6,11-12,14,16-17H2,1-2H3
• InChIKey: IJSKHOACLOMROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC Traditional name: 3-(1-methylimidazole-2-carbonyl)-1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• Synonyms: (1-methyl-1H-imidazol-2-yl)[1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7925005
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.762703
• LogD (pH = 7.4): 4.4915314
• Log P: 4.515993
• Molar Refractivity: 135.2747 cm^3
• Polarizability: 47.111633 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.21
• LOG S: -4.62
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 6