4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine

• ChemBase ID: 252935
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1(C(=O)C2CCNCC2)cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)C1CCNCC1
• InChI: InChI=1S/C14H17NO3/c16-14(10-3-5-15-6-4-10)11-1-2-12-13(9-11)18-8-7-17-12/h1-2,9-10,15H,3-8H2
• InChIKey: DYUQTSPDXNGKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine
• Synonyms: 2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-4-yl)methanone

Database IDs

• MDL Number: MFCD08691239
• PubChem SID: 164308845
• PubChem CID: 16227513

CALCULATED PROPERTIES

• Acid pKa: 16.635332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.074454
• LogD (pH = 7.4): -1.4196738
• Log P: 1.1476038
• Molar Refractivity: 67.8498 cm^3
• Polarizability: 26.536982 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.357

Product Information

• Purity: 95%