ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate

• ChemBase ID: 5037
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: Cc1ccnc(c1)NC1CCN(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nccc(c1)C
• InChI: InChI=1S/C14H21N3O2/c1-3-19-14(18)17-8-5-12(6-9-17)16-13-10-11(2)4-7-15-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,15,16)
• InChIKey: LNRMJBWADUSJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate
• Synonyms: ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE

Database IDs

• PubChem SID: 99443859; 160968469
• PubChem CID: 11149707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21518007
• LogD (pH = 7.4): 1.2826334
• Log P: 1.56603
• Molar Refractivity: 75.5441 cm^3
• Polarizability: 28.246164 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB07388

Drug information: experimental