1-(furan-3-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase ID: 520490
• Molecular Formular: C17H18N2O5
• Molecular Mass: 330.33522
• Monoisotopic Mass: 330.12157169
• SMILES: C(=O)(c1cocc1)N1CCC(C(=O)O)(CC1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)C(=O)c1cocc1)C(=O)O
• InChI: InChI=1S/C17H18N2O5/c1-12-2-3-14(10-18-12)24-17(16(21)22)5-7-19(8-6-17)15(20)13-4-9-23-11-13/h2-4,9-11H,5-8H2,1H3,(H,21,22)
• InChIKey: NIPVYBGTMMWZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(furan-3-carbonyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• Synonyms: 1-(3-furoyl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5701566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1050184
• LogD (pH = 7.4): -2.5188599
• Log P: -0.74471
• Molar Refractivity: 83.9864 cm^3
• Polarizability: 32.10468 Å^3
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -2.71
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 4