3-(2-methoxyethyl)-1-(5-methoxyfuran-2-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 556037
• Molecular Formular: C15H21NO6
• Molecular Mass: 311.33034
• Monoisotopic Mass: 311.1368874
• SMILES: N1(C(=O)c2oc(cc2)OC)CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1ccc(o1)OC)C(=O)O
• InChI: InChI=1S/C15H21NO6/c1-20-9-7-15(14(18)19)6-3-8-16(10-15)13(17)11-4-5-12(21-2)22-11/h4-5H,3,6-10H2,1-2H3,(H,18,19)
• InChIKey: RQQVZLONWJAIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-(5-methoxyfuran-2-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(5-methoxyfuran-2-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-(5-methoxy-2-furoyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.09504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7193238
• LogD (pH = 7.4): -2.402897
• Log P: 0.6991536
• Molar Refractivity: 77.047 cm^3
• Polarizability: 29.76077 Å^3
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.33
• LOG S: -2.61
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 6