tert-butyl 4-[2-(2-aminopyridin-4-yl)ethyl]piperidine-1-carboxylate

• ChemBase ID: 62982
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C(=O)(N1CCC(CC1)CCc1cc(ncc1)N)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)CCc1ccnc(c1)N)OC(C)(C)C
• InChI: InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-7-13(8-11-20)4-5-14-6-9-19-15(18)12-14/h6,9,12-13H,4-5,7-8,10-11H2,1-3H3,(H2,18,19)
• InChIKey: UZBMELGLWLHOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(2-aminopyridin-4-yl)ethyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(2-aminopyridin-4-yl)ethyl]piperidine-1-carboxylate
• Synonyms: 4-[2-(2-Amino-pyridin-4-yl)-ethyl]-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21606224
• PubChem SID: 162028721
• PubChem CID: 66509368

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4237225
• LogD (pH = 7.4): 2.4685678
• Log P: 2.7985003
• Molar Refractivity: 88.5331 cm^3
• Polarizability: 33.762764 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false