1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase ID: 586451
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2CC(C(=O)O)(CCC2)CC)cc1
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccc(cc1)c1noc(n1)C1CC1)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-2-20(19(25)26)10-3-11-23(12-20)18(24)15-8-4-13(5-9-15)16-21-17(27-22-16)14-6-7-14/h4-5,8-9,14H,2-3,6-7,10-12H2,1H3,(H,25,26)
• InChIKey: WJBQRKOCTZTNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylpiperidine-3-carboxylic acid
• Synonyms: 1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-ethylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.262697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2778015
• LogD (pH = 7.4): 0.53093773
• Log P: 3.5376346
• Molar Refractivity: 110.1268 cm^3
• Polarizability: 37.821674 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -3.94
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5