tert-butyl 3-[(naphthalen-2-yl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805987
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)Cc1ccc2c(cccc2)c1
• Canonical SMILES: O=C(N1CCNC(C1)Cc1ccc2c(c1)cccc2)OC(C)(C)C
• InChI: InChI=1S/C20H26N2O2/c1-20(2,3)24-19(23)22-11-10-21-18(14-22)13-15-8-9-16-6-4-5-7-17(16)12-15/h4-9,12,18,21H,10-11,13-14H2,1-3H3
• InChIKey: LCDJMIHRJMHXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(naphthalen-2-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(naphthalen-2-ylmethyl)piperazine-1-carboxylate
• Synonyms: 3-NAPHTHALEN-2-YLMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5777014
• LogD (pH = 7.4): 3.226886
• Log P: 3.6167643
• Molar Refractivity: 95.9319 cm^3
• Polarizability: 38.98349 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%