1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperidine-2-carboxylic acid

• ChemBase ID: 619547
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: c1(C(=O)N2C(C(=O)O)CCCC2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCCCC1C(=O)O)CC
• InChI: InChI=1S/C18H28N2O4/c1-4-15-13(12-19(5-2)6-3)11-16(24-15)17(21)20-10-8-7-9-14(20)18(22)23/h11,14H,4-10,12H2,1-3H3,(H,22,23)
• InChIKey: XSYXHEGGXCOPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperidine-2-carboxylic acid
• Synonyms: 1-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6285863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48125783
• LogD (pH = 7.4): -0.52921635
• Log P: -0.47954595
• Molar Refractivity: 93.0062 cm^3
• Polarizability: 35.236523 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.08
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 7