N-methyl-5-propanamidopiperidine-3-carboxamide

• ChemBase ID: 240911
• Molecular Formular: C10H19N3O2
• Molecular Mass: 213.27676
• Monoisotopic Mass: 213.14772686
• SMILES: C1(C(=O)NC)CC(NC(=O)CC)CNC1
• Canonical SMILES: CCC(=O)NC1CNCC(C1)C(=O)NC
• InChI: InChI=1S/C10H19N3O2/c1-3-9(14)13-8-4-7(5-12-6-8)10(15)11-2/h7-8,12H,3-6H2,1-2H3,(H,11,15)(H,13,14)
• InChIKey: UBPMREBMXDYSJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-propanamidopiperidine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-propanamidopiperidine-3-carboxamide
• Synonyms: N-methyl-5-propanamidopiperidine-3-carboxamide

Database IDs

• MDL Number: MFCD22578456
• PubChem SID: 164296821
• PubChem CID: 71756658

CALCULATED PROPERTIES

• Acid pKa: 15.600387
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.1863484
• LogD (pH = 7.4): -2.6358647
• Log P: -1.2095299
• Molar Refractivity: 56.7299 cm^3
• Polarizability: 22.389013 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.193

Product Information

• Purity: 95%