(2Z)-3-amino-2-[2-(piperidin-1-yl)acetyl]but-2-enenitrile

• ChemBase ID: 229890
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: C(=C(\N)/C)(\C(=O)CN1CCCCC1)/C#N
• Canonical SMILES: N#C/C(=C(/N)\C)/C(=O)CN1CCCCC1
• InChI: InChI=1S/C11H17N3O/c1-9(13)10(7-12)11(15)8-14-5-3-2-4-6-14/h2-6,8,13H2,1H3/b10-9-
• InChIKey: CKQSJQDSAOOLSJ-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-amino-2-[2-(piperidin-1-yl)acetyl]but-2-enenitrile
• IUPAC Traditional name: (2Z)-3-amino-2-[2-(piperidin-1-yl)acetyl]but-2-enenitrile
• Synonyms: 3-Amino-2-(2-piperidin-1-yl-acetyl)-but-2-enenitrile

Database IDs

• MDL Number: MFCD02360460
• PubChem SID: 164285800
• PubChem CID: 16226674

CALCULATED PROPERTIES

• Acid pKa: 17.587446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82655406
• LogD (pH = 7.4): 0.20340393
• Log P: 0.26104206
• Molar Refractivity: 60.9214 cm^3
• Polarizability: 22.599072 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%