4-[1-(furan-2-ylmethyl)piperidine-3-amido]oxane-4-carboxylic acid

• ChemBase ID: 376340
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: C(=O)(NC1(C(=O)O)CCOCC1)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C17H24N2O5/c20-15(18-17(16(21)22)5-9-23-10-6-17)13-3-1-7-19(11-13)12-14-4-2-8-24-14/h2,4,8,13H,1,3,5-7,9-12H2,(H,18,20)(H,21,22)
• InChIKey: UCMYKUDBOFTHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(furan-2-ylmethyl)piperidine-3-amido]oxane-4-carboxylic acid
• IUPAC Traditional name: 4-[1-(furan-2-ylmethyl)piperidine-3-amido]oxane-4-carboxylic acid
• Synonyms: 4-({[1-(2-furylmethyl)-3-piperidinyl]carbonyl}amino)tetrahydro-2H-pyran-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8895397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4460049
• LogD (pH = 7.4): -2.4663892
• Log P: -2.44089
• Molar Refractivity: 86.5383 cm^3
• Polarizability: 33.695404 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.11
• LOG S: -3.06
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 5