2-chloro-N-[1-(propan-2-yl)piperidin-4-yl]acetamide hydrochloride

• ChemBase ID: 274775
• Molecular Formular: C10H20Cl2N2O
• Molecular Mass: 255.1846
• Monoisotopic Mass: 254.09526863
• SMILES: N1(CCC(NC(=O)CCl)CC1)C(C)C.Cl
• Canonical SMILES: ClCC(=O)NC1CCN(CC1)C(C)C.Cl
• InChI: InChI=1S/C10H19ClN2O.ClH/c1-8(2)13-5-3-9(4-6-13)12-10(14)7-11;/h8-9H,3-7H2,1-2H3,(H,12,14);1H
• InChIKey: BAGVNQNBBYOUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(propan-2-yl)piperidin-4-yl]acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-(1-isopropylpiperidin-4-yl)acetamide hydrochloride
• Synonyms: 2-chloro-N-[1-(propan-2-yl)piperidin-4-yl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD18838973
• PubChem SID: 164330685
• PubChem CID: 54593359

CALCULATED PROPERTIES

• Acid pKa: 13.492623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.727883
• LogD (pH = 7.4): -1.197042
• Log P: 0.5309206
• Molar Refractivity: 58.7343 cm^3
• Polarizability: 22.99136 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.431

Product Information

• Purity: 95%