1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 622268
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)c(C2CC2)ocn1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1ncoc1C1CC1)C(=O)O)C
• InChI: InChI=1S/C18H24N2O4/c1-12(2)6-8-18(17(22)23)7-3-9-20(10-18)16(21)14-15(13-4-5-13)24-11-19-14/h6,11,13H,3-5,7-10H2,1-2H3,(H,22,23)
• InChIKey: LXGKAWBHGFMXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1580273
• LogD (pH = 7.4): -0.608037
• Log P: 2.2224886
• Molar Refractivity: 89.5408 cm^3
• Polarizability: 33.729176 Å^3
• Polar Surface Area: 83.64 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: 1.77
• LOG S: -3.13
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5