1-[(5-methylfuran-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 340209
• Molecular Formular: C15H23NO3
• Molecular Mass: 265.34802
• Monoisotopic Mass: 265.1677936
• SMILES: C1(C(=O)O)(CN(Cc2oc(cc2)C)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)Cc1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C15H23NO3/c1-3-7-15(14(17)18)8-4-9-16(11-15)10-13-6-5-12(2)19-13/h5-6H,3-4,7-11H2,1-2H3,(H,17,18)
• InChIKey: FBCDZIBDQMHGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylfuran-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(5-methylfuran-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-[(5-methyl-2-furyl)methyl]-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.957363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11032312
• LogD (pH = 7.4): 0.117392205
• Log P: 0.119009614
• Molar Refractivity: 74.0722 cm^3
• Polarizability: 28.686277 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: 3.07
• LOG S: -5.83
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5