1-(2-amino-6-methylbenzoyl)piperidine-4-carboxamide

• ChemBase ID: 256881
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: C(=O)(c1c(N)cccc1C)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)c1c(C)cccc1N
• InChI: InChI=1S/C14H19N3O2/c1-9-3-2-4-11(15)12(9)14(19)17-7-5-10(6-8-17)13(16)18/h2-4,10H,5-8,15H2,1H3,(H2,16,18)
• InChIKey: HHFHBPQIOGHQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-6-methylbenzoyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-amino-6-methylbenzoyl)piperidine-4-carboxamide
• Synonyms: 1-(2-amino-6-methylbenzoyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09734302
• PubChem SID: 164312791
• PubChem CID: 16787543

CALCULATED PROPERTIES

• Acid pKa: 16.209904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.87040186
• LogD (pH = 7.4): 0.8718828
• Log P: 0.8719017
• Molar Refractivity: 74.8755 cm^3
• Polarizability: 27.60931 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.855

Product Information

• Purity: 95%