1-(furan-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 862522
• Molecular Formular: C17H17NO5
• Molecular Mass: 315.32058
• Monoisotopic Mass: 315.11067265
• SMILES: C(=O)(c1cocc1)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cocc1)Oc1ccccc1
• InChI: InChI=1S/C17H17NO5/c19-15(13-6-11-22-12-13)18-9-7-17(8-10-18,16(20)21)23-14-4-2-1-3-5-14/h1-6,11-12H,7-10H2,(H,20,21)
• InChIKey: AEQOALIQQVGYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(furan-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-(3-furoyl)-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7977107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.065416604
• LogD (pH = 7.4): -1.493608
• Log P: 1.7698255
• Molar Refractivity: 81.5518 cm^3
• Polarizability: 31.20204 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.11
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4