tert-butyl N-{4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]phenyl}carbamate

• ChemBase ID: 254829
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)Cc1ccc(cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H25N3O4/c1-18(2,3)25-17(24)19-15-6-4-14(5-7-15)12-16(23)21-10-8-20(13-22)9-11-21/h4-7,13H,8-12H2,1-3H3,(H,19,24)
• InChIKey: WYVUZRZEPKMPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]phenyl}carbamate
• IUPAC Traditional name: tert-butyl N-{4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]phenyl}carbamate
• Synonyms: tert-butyl 4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]phenylcarbamate

Database IDs

• MDL Number: MFCD09863392
• PubChem SID: 164310739
• PubChem CID: 28818961

CALCULATED PROPERTIES

• Acid pKa: 13.018443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1876794
• LogD (pH = 7.4): 1.1876789
• Log P: 1.18768
• Molar Refractivity: 95.1042 cm^3
• Polarizability: 36.036163 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.336

Product Information

• Purity: 95%