N-(4-aminophenyl)-3-(piperidin-1-yl)propanamide

• ChemBase ID: 267201
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C(=O)(CCN1CCCCC1)Nc1ccc(N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N)CCN1CCCCC1
• InChI: InChI=1S/C14H21N3O/c15-12-4-6-13(7-5-12)16-14(18)8-11-17-9-2-1-3-10-17/h4-7H,1-3,8-11,15H2,(H,16,18)
• InChIKey: KZXUNCAOQFLCBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-3-(piperidin-1-yl)propanamide
• IUPAC Traditional name: N-(4-aminophenyl)-3-(piperidin-1-yl)propanamide
• Synonyms: N-(4-aminophenyl)-3-(piperidin-1-yl)propanamide

Database IDs

• MDL Number: MFCD09729342
• PubChem SID: 164323111
• PubChem CID: 3066434

CALCULATED PROPERTIES

• Acid pKa: 15.829013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9966574
• LogD (pH = 7.4): -0.6068715
• Log P: 1.3609076
• Molar Refractivity: 75.8918 cm^3
• Polarizability: 28.19526 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.474

Product Information

• Purity: 95%