5-propanamidopiperidine-3-carboxamide

• ChemBase ID: 240908
• Molecular Formular: C9H17N3O2
• Molecular Mass: 199.25018
• Monoisotopic Mass: 199.1320768
• SMILES: C1(C(=O)N)CC(NC(=O)CC)CNC1
• Canonical SMILES: CCC(=O)NC1CNCC(C1)C(=O)N
• InChI: InChI=1S/C9H17N3O2/c1-2-8(13)12-7-3-6(9(10)14)4-11-5-7/h6-7,11H,2-5H2,1H3,(H2,10,14)(H,12,13)
• InChIKey: RXAWLOPRQVRUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578454
• PubChem SID: 164296818
• PubChem CID: 71756656

CALCULATED PROPERTIES

• Acid pKa: 15.658954
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.410182
• LogD (pH = 7.4): -2.859868
• Log P: -1.433206
• Molar Refractivity: 51.8332 cm^3
• Polarizability: 20.556536 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.539

Product Information

• Purity: 95%