1-acetyl-4-(pyrrolidin-1-yl)piperidine-4-carbonitrile

• ChemBase ID: 33627
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: C1(N2CCCC2)(C#N)CCN(C(=O)C)CC1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)C)N1CCCC1
• InChI: InChI=1S/C12H19N3O/c1-11(16)14-8-4-12(10-13,5-9-14)15-6-2-3-7-15/h2-9H2,1H3
• InChIKey: RBIZPBOZYSQJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-4-(pyrrolidin-1-yl)piperidine-4-carbonitrile
• IUPAC Traditional name: 1-acetyl-4-(pyrrolidin-1-yl)piperidine-4-carbonitrile
• Synonyms: 1-Acetyl-4-pyrrolidin-1-ylpiperidine-4-carbonitrile

Database IDs

• CAS Number: 1017468-05-1
• MDL Number: MFCD10005398
• PubChem SID: 160996934
• PubChem CID: 24276799

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0911586
• LogD (pH = 7.4): -0.40797505
• Log P: -0.38625327
• Molar Refractivity: 62.3551 cm^3
• Polarizability: 23.957417 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false