tert-butyl 3-[2-(2-aminopyridin-4-yl)ethyl]piperidine-1-carboxylate

• ChemBase ID: 62176
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C(=O)(N1CC(CCc2cc(ncc2)N)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccnc(c1)N)OC(C)(C)C
• InChI: InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-4-5-14(12-20)7-6-13-8-9-19-15(18)11-13/h8-9,11,14H,4-7,10,12H2,1-3H3,(H2,18,19)
• InChIKey: FIGKHKRVJMXJLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[2-(2-aminopyridin-4-yl)ethyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[2-(2-aminopyridin-4-yl)ethyl]piperidine-1-carboxylate
• Synonyms: 3-[2-(2-Amino-pyridin-4-yl)-ethyl]-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21605817
• PubChem SID: 162027915
• PubChem CID: 66509386

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5018002
• LogD (pH = 7.4): 2.5467954
• Log P: 2.876454
• Molar Refractivity: 88.4561 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