1-(furan-3-ylmethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 519696
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C1(C(=O)O)(CN(Cc2cocc2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cocc1)C(=O)O
• InChI: InChI=1S/C14H19NO3/c1-2-5-14(13(16)17)6-3-7-15(11-14)9-12-4-8-18-10-12/h2,4,8,10H,1,3,5-7,9,11H2,(H,16,17)
• InChIKey: RBCJSSFAGKSNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-(3-furylmethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7815747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3102348
• LogD (pH = 7.4): -0.30731398
• Log P: -0.30512193
• Molar Refractivity: 69.0891 cm^3
• Polarizability: 26.678274 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -5.03
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5