tert-butyl 4-(4-methylpiperazine-1-carbonyl)piperidine-1-carboxylate

• ChemBase ID: 262685
• Molecular Formular: C16H29N3O3
• Molecular Mass: 311.41976
• Monoisotopic Mass: 311.2208918
• SMILES: C(=O)(N1CCC(C(=O)N2CCN(CC2)C)CC1)OC(C)(C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H29N3O3/c1-16(2,3)22-15(21)19-7-5-13(6-8-19)14(20)18-11-9-17(4)10-12-18/h13H,5-12H2,1-4H3
• InChIKey: NJCYAEJCGFMXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08676413
• PubChem SID: 164318595
• PubChem CID: 3961434

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7943286
• LogD (pH = 7.4): 0.5234456
• Log P: 0.6509543
• Molar Refractivity: 85.7361 cm^3
• Polarizability: 33.397778 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.293

Product Information

• Purity: 95%