N-(4-cyano-1-methylpiperidin-4-yl)butanamide

• ChemBase ID: 270904
• Molecular Formular: C11H19N3O
• Molecular Mass: 209.28806
• Monoisotopic Mass: 209.15281224
• SMILES: C1(C#N)(NC(=O)CCC)CCN(CC1)C
• Canonical SMILES: CCCC(=O)NC1(C#N)CCN(CC1)C
• InChI: InChI=1S/C11H19N3O/c1-3-4-10(15)13-11(9-12)5-7-14(2)8-6-11/h3-8H2,1-2H3,(H,13,15)
• InChIKey: ZWWXVCAMEVDTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyano-1-methylpiperidin-4-yl)butanamide
• IUPAC Traditional name: N-(4-cyano-1-methylpiperidin-4-yl)butanamide
• Synonyms: N-(4-cyano-1-methylpiperidin-4-yl)butanamide

Database IDs

• MDL Number: MFCD12784253
• PubChem SID: 164326814
• PubChem CID: 50987860

CALCULATED PROPERTIES

• Acid pKa: 8.643655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8188441
• LogD (pH = 7.4): -0.25489202
• Log P: -0.113277234
• Molar Refractivity: 59.1453 cm^3
• Polarizability: 22.84264 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.575

Product Information

• Purity: 95%