tert-butyl 4-(4-benzylpiperazin-1-yl)-4-methylpiperidine-1-carboxylate

• ChemBase ID: 66652
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: N1(CCC(CC1)(C)N1CCN(CC1)Cc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(C)N1CCN(CC1)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C22H35N3O2/c1-21(2,3)27-20(26)24-12-10-22(4,11-13-24)25-16-14-23(15-17-25)18-19-8-6-5-7-9-19/h5-9H,10-18H2,1-4H3
• InChIKey: ADWDLBFPPGSCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-benzylpiperazin-1-yl)-4-methylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-benzylpiperazin-1-yl)-4-methylpiperidine-1-carboxylate
• Synonyms: 1-Boc-4-(4-Benzylpiperazin-1-yl)-4-methylpiperidine

Database IDs

• CAS Number: 1189489-52-8
• MDL Number: MFCD09743718
• PubChem SID: 162032389
• PubChem CID: 46738280

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.6286017
• Log P: 2.96929
• Molar Refractivity: 110.4405 cm^3
• Polarizability: 43.293987 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.07190042

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%