3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropanenitrile

• ChemBase ID: 275261
• Molecular Formular: C10H17N3O
• Molecular Mass: 195.26148
• Monoisotopic Mass: 195.13716218
• SMILES: N1(C(=O)CC#N)CCC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)CC#N)C
• InChI: InChI=1S/C10H17N3O/c1-12(2)9-4-7-13(8-5-9)10(14)3-6-11/h9H,3-5,7-8H2,1-2H3
• InChIKey: ZFQALTITBUDSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropanenitrile
• Synonyms: 3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD12143488
• PubChem SID: 164331171
• PubChem CID: 43586114

CALCULATED PROPERTIES

• Acid pKa: 8.417102
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.02384
• LogD (pH = 7.4): -2.8931289
• Log P: -2.0226243
• Molar Refractivity: 55.0338 cm^3
• Polarizability: 21.004892 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.383

Product Information

• Purity: 95%