3-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one

• ChemBase ID: 127796
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: C1CCN(CC1)C(=O)/C=C/c1cc2c(cc1)OCO2
• Canonical SMILES: O=C(N1CCCCC1)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2
• InChIKey: BLPUOQGPBJPXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)prop-2-en-1-one
• Synonyms: Ilepcimide

Database IDs

• CAS Number: 23434-86-8
• PubChem SID: 162222114
• PubChem CID: 641115
• Chemspider ID: 556435
• Unique Ingredient Identifier: 5ML58O200F
• Wikipedia Title: Ilepcimide

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2499766
• LogD (pH = 7.4): 2.250094
• Log P: 2.2500954
• Molar Refractivity: 72.5844 cm^3
• Polarizability: 27.83532 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true