N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide

• ChemBase ID: 261958
• Molecular Formular: C13H27N3O
• Molecular Mass: 241.37298
• Monoisotopic Mass: 241.2154125
• SMILES: C(=O)(NCC(CN(C)C)(C)C)C1CCNCC1
• Canonical SMILES: CN(CC(CNC(=O)C1CCNCC1)(C)C)C
• InChI: InChI=1S/C13H27N3O/c1-13(2,10-16(3)4)9-15-12(17)11-5-7-14-8-6-11/h11,14H,5-10H2,1-4H3,(H,15,17)
• InChIKey: AECMKSPLRHDZLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
• Synonyms: N-{2-[(dimethylamino)methyl]-2-methylpropyl}piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD06762678
• PubChem SID: 164317868
• PubChem CID: 4007689

CALCULATED PROPERTIES

• Acid pKa: 16.339808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.2096915
• LogD (pH = 7.4): -4.2076936
• Log P: 0.34724504
• Molar Refractivity: 71.438 cm^3
• Polarizability: 28.207392 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.201

Product Information

• Purity: 95%