3-[(2-methylphenyl)methyl]-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-3-carboxylic acid

• ChemBase ID: 695082
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n1c(noc1C(C)C)N1CC(C(=O)O)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1noc(n1)C(C)C)Cc1ccccc1C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)16-20-18(21-25-16)22-10-6-9-19(12-22,17(23)24)11-15-8-5-4-7-14(15)3/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,23,24)
• InChIKey: XBTFHEHQYXATRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylphenyl)methyl]-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-3-(2-methylbenzyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6484475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7736714
• LogD (pH = 7.4): 1.9961644
• Log P: 4.6815147
• Molar Refractivity: 97.1569 cm^3
• Polarizability: 36.06905 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -3.76
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5