3-(hydroxymethyl)-1-(5-phenoxyfuran-2-carbonyl)piperidin-3-ol

• ChemBase ID: 784075
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: c1(C(=O)N2CC(O)(CO)CCC2)oc(cc1)Oc1ccccc1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C17H19NO5/c19-12-17(21)9-4-10-18(11-17)16(20)14-7-8-15(23-14)22-13-5-2-1-3-6-13/h1-3,5-8,19,21H,4,9-12H2
• InChIKey: CIMGXJHBZZZCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-(5-phenoxyfuran-2-carbonyl)piperidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-(5-phenoxyfuran-2-carbonyl)piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-(5-phenoxy-2-furoyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9301923
• LogD (pH = 7.4): 0.930192
• Log P: 0.9301923
• Molar Refractivity: 82.5002 cm^3
• Polarizability: 31.976303 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -2.78
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 4