4-(2-methyl-1H-imidazol-1-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-4-carboxylic acid

• ChemBase ID: 828463
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1c(N2CCC(n3c(ncc3)C)(C(=O)O)CC2)onc1c1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1onc(n1)c1ccccc1)n1ccnc1C
• InChI: InChI=1S/C18H19N5O3/c1-13-19-9-12-23(13)18(16(24)25)7-10-22(11-8-18)17-20-15(21-26-17)14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3,(H,24,25)
• InChIKey: SYVFYNKLSBQBGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9553826
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2548546
• LogD (pH = 7.4): 0.90538967
• Log P: 1.2334058
• Molar Refractivity: 105.9247 cm^3
• Polarizability: 35.891533 Å^3
• Polar Surface Area: 97.28 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: 1.36
• LOG S: -2.54
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4