N-tert-butyl-2-[4-(2-chloroacetyl)piperazin-1-yl]acetamide hydrochloride

• ChemBase ID: 244225
• Molecular Formular: C12H23Cl2N3O2
• Molecular Mass: 312.23592
• Monoisotopic Mass: 311.11673235
• SMILES: N1(C(=O)CCl)CCN(CC(=O)NC(C)(C)C)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)CC(=O)NC(C)(C)C.Cl
• InChI: InChI=1S/C12H22ClN3O2.ClH/c1-12(2,3)14-10(17)9-15-4-6-16(7-5-15)11(18)8-13;/h4-9H2,1-3H3,(H,14,17);1H
• InChIKey: KSRBAXBHMKOMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-[4-(2-chloroacetyl)piperazin-1-yl]acetamide hydrochloride
• IUPAC Traditional name: N-tert-butyl-2-[4-(2-chloroacetyl)piperazin-1-yl]acetamide hydrochloride
• Synonyms: N-(tert-butyl)-2-[4-(chloroacetyl)piperazin-1-yl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD07290104
• PubChem SID: 164300135
• PubChem CID: 16196340

CALCULATED PROPERTIES

• Acid pKa: 14.871179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4155515
• LogD (pH = 7.4): -0.2523302
• Log P: -0.2497964
• Molar Refractivity: 71.6717 cm^3
• Polarizability: 27.923824 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.868

Product Information

• Purity: 95%
• Salt Data: HCl