2-[1-(3-aminopropanoyl)piperidin-4-yl]acetamide

• ChemBase ID: 268880
• Molecular Formular: C10H19N3O2
• Molecular Mass: 213.27676
• Monoisotopic Mass: 213.14772686
• SMILES: N1(C(=O)CCN)CCC(CC(=O)N)CC1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)CC(=O)N
• InChI: InChI=1S/C10H19N3O2/c11-4-1-10(15)13-5-2-8(3-6-13)7-9(12)14/h8H,1-7,11H2,(H2,12,14)
• InChIKey: QLUXRYCBQLUMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-aminopropanoyl)piperidin-4-yl]acetamide
• IUPAC Traditional name: 2-[1-(3-aminopropanoyl)piperidin-4-yl]acetamide
• Synonyms: 2-[1-(3-aminopropanoyl)piperidin-4-yl]acetamide

Database IDs

• MDL Number: MFCD12770144
• PubChem SID: 164324790
• PubChem CID: 50989761

CALCULATED PROPERTIES

• Acid pKa: 16.380993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.7493367
• LogD (pH = 7.4): -3.526598
• Log P: -1.8152838
• Molar Refractivity: 57.0976 cm^3
• Polarizability: 22.389013 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.859

Product Information

• Purity: 95%