tert-butyl N-(1-benzyl-2-methylpiperidin-3-yl)carbamate

• ChemBase ID: 275582
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N1(C(C(NC(=O)OC(C)(C)C)CCC1)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCN(C1C)Cc1ccccc1
• InChI: InChI=1S/C18H28N2O2/c1-14-16(19-17(21)22-18(2,3)4)11-8-12-20(14)13-15-9-6-5-7-10-15/h5-7,9-10,14,16H,8,11-13H2,1-4H3,(H,19,21)
• InChIKey: HKNRFSKVNVFHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-benzyl-2-methylpiperidin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-benzyl-2-methylpiperidin-3-yl)carbamate
• Synonyms: tert-butyl N-(1-benzyl-2-methylpiperidin-3-yl)carbamate

Database IDs

• MDL Number: MFCD19381906
• PubChem SID: 164331492
• PubChem CID: 54593749

CALCULATED PROPERTIES

• Acid pKa: 14.889362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7492106
• LogD (pH = 7.4): 2.5192068
• Log P: 3.4918957
• Molar Refractivity: 89.0535 cm^3
• Polarizability: 35.12613 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.311

Product Information

• Purity: 95%