N-(2-methoxyphenyl)-3-(piperazin-1-yl)propanamide

• ChemBase ID: 120900
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: N(C(=O)CCN1CCNCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCN1CCNCC1
• InChI: InChI=1S/C14H21N3O2/c1-19-13-5-3-2-4-12(13)16-14(18)6-9-17-10-7-15-8-11-17/h2-5,15H,6-11H2,1H3,(H,16,18)
• InChIKey: GQQNIUQMNASGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-3-(piperazin-1-yl)propanamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-3-(piperazin-1-yl)propanamide
• Synonyms: N-(2-methoxyphenyl)-3-(piperazin-1-yl)propanamide

Database IDs

• PubChem SID: 162215253
• PubChem CID: 7357651

CALCULATED PROPERTIES

• Acid pKa: 12.45287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.582183
• LogD (pH = 7.4): -1.2374768
• Log P: 0.64586776
• Molar Refractivity: 76.268 cm^3
• Polarizability: 29.257576 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true