3-(1-methyl-1H-imidazole-2-carbonyl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase ID: 826439
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c(N2CC(C(=O)c3n(ccn3)C)CCC2)onc1c1ccccc1
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-22-11-9-19-17(22)15(24)14-8-5-10-23(12-14)18-20-16(21-25-18)13-6-3-2-4-7-13/h2-4,6-7,9,11,14H,5,8,10,12H2,1H3
• InChIKey: XZFPLYYEXQBXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.541797
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3322582
• LogD (pH = 7.4): 3.3484335
• Log P: 3.3486443
• Molar Refractivity: 105.3608 cm^3
• Polarizability: 35.41157 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.49
• LOG S: -2.93
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4