N-methyl-3-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 62685
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C1(C(=O)NC)(c2ncccc2)CNCCC1
• Canonical SMILES: CNC(=O)C1(CCCNC1)c1ccccn1
• InChI: InChI=1S/C12H17N3O/c1-13-11(16)12(6-4-7-14-9-12)10-5-2-3-8-15-10/h2-3,5,8,14H,4,6-7,9H2,1H3,(H,13,16)
• InChIKey: WTCQQGAWCIBBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-methyl-3-(pyridin-2-yl)piperidine-3-carboxamide
• Synonyms: 1',4',5',6'-Tetrahydro-2'H-[2,3']bipyridinyl-3'-carboxylic acid methylamide

Database IDs

• MDL Number: MFCD18381640
• PubChem SID: 162028424
• PubChem CID: 66509865

CALCULATED PROPERTIES

• Acid pKa: 15.4936075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.756071
• LogD (pH = 7.4): -1.3321128
• Log P: 0.31086925
• Molar Refractivity: 61.7073 cm^3
• Polarizability: 24.321695 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false