tert-butyl N-{1-[3-(ethylamino)butanoyl]piperidin-4-yl}carbamate

• ChemBase ID: 282489
• Molecular Formular: C16H31N3O3
• Molecular Mass: 313.43564
• Monoisotopic Mass: 313.23654187
• SMILES: C(=O)(N1CCC(NC(=O)OC(C)(C)C)CC1)CC(NCC)C
• Canonical SMILES: CCNC(CC(=O)N1CCC(CC1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H31N3O3/c1-6-17-12(2)11-14(20)19-9-7-13(8-10-19)18-15(21)22-16(3,4)5/h12-13,17H,6-11H2,1-5H3,(H,18,21)
• InChIKey: OXFQGHOIGGMJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[3-(ethylamino)butanoyl]piperidin-4-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[3-(ethylamino)butanoyl]piperidin-4-yl}carbamate
• Synonyms: tert-butyl N-{1-[3-(ethylamino)butanoyl]piperidin-4-yl}carbamate

Database IDs

• MDL Number: MFCD18089606
• PubChem SID: 180668020
• PubChem CID: 50987968

CALCULATED PROPERTIES

• Acid pKa: 15.086464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5664413
• LogD (pH = 7.4): -1.7043071
• Log P: 0.63918525
• Molar Refractivity: 86.5152 cm^3
• Polarizability: 34.119064 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.858

Product Information

• Purity: 95%