tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate

• ChemBase ID: 262695
• Molecular Formular: C17H31N3O3
• Molecular Mass: 325.44634
• Monoisotopic Mass: 325.23654187
• SMILES: C(=O)(N1CCC(CC(=O)N2CCN(CC2)C)CC1)OC(C)(C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H31N3O3/c1-17(2,3)23-16(22)20-7-5-14(6-8-20)13-15(21)19-11-9-18(4)10-12-19/h14H,5-13H2,1-4H3
• InChIKey: KGALMZVJHJLFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD12913228
• PubChem SID: 164318605
• PubChem CID: 18715460

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7254502
• LogD (pH = 7.4): 0.6767354
• Log P: 0.8395558
• Molar Refractivity: 90.3112 cm^3
• Polarizability: 35.23421 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.912

Product Information

• Purity: 95%