1-(2-aminobenzoyl)piperidine-4-carboxamide

• ChemBase ID: 256561
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: C(=O)(c1c(N)cccc1)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)c1ccccc1N
• InChI: InChI=1S/C13H17N3O2/c14-11-4-2-1-3-10(11)13(18)16-7-5-9(6-8-16)12(15)17/h1-4,9H,5-8,14H2,(H2,15,17)
• InChIKey: ZGYGMDQRBJQHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminobenzoyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-aminobenzoyl)piperidine-4-carboxamide
• Synonyms: 1-(2-aminobenzoyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09734475
• PubChem SID: 164312471
• PubChem CID: 16787711

CALCULATED PROPERTIES

• Acid pKa: 16.105968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35764134
• LogD (pH = 7.4): 0.35846975
• Log P: 0.3584803
• Molar Refractivity: 69.8343 cm^3
• Polarizability: 25.847736 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.354

Product Information

• Purity: 95%