1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-amine

• ChemBase ID: 254389
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C1(C(=O)N2CCC(CC2)N)Oc2c(OC1)cccc2
• Canonical SMILES: NC1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C14H18N2O3/c15-10-5-7-16(8-6-10)14(17)13-9-18-11-3-1-2-4-12(11)19-13/h1-4,10,13H,5-9,15H2
• InChIKey: NTJRIKIDGGEIGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-amine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperidin-4-amine

Database IDs

• MDL Number: MFCD09802161
• PubChem SID: 164310299
• PubChem CID: 43184611

CALCULATED PROPERTIES

• Acid pKa: 12.689758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9899213
• LogD (pH = 7.4): -2.4209878
• Log P: 0.027905252
• Molar Refractivity: 69.8427 cm^3
• Polarizability: 27.703321 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.26

Product Information

• Purity: 95%