tert-butyl N-(1-benzyl-3-ethylpiperidin-4-yl)carbamate

• ChemBase ID: 275551
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: C(=O)(NC1C(CN(CC1)Cc1ccccc1)CC)OC(C)(C)C
• Canonical SMILES: CCC1CN(CCC1NC(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C19H30N2O2/c1-5-16-14-21(13-15-9-7-6-8-10-15)12-11-17(16)20-18(22)23-19(2,3)4/h6-10,16-17H,5,11-14H2,1-4H3,(H,20,22)
• InChIKey: VQVORQNBCQMPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-benzyl-3-ethylpiperidin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-benzyl-3-ethylpiperidin-4-yl)carbamate
• Synonyms: tert-butyl N-(1-benzyl-3-ethylpiperidin-4-yl)carbamate

Database IDs

• MDL Number: MFCD19381878
• PubChem SID: 164331461
• PubChem CID: 54593724

CALCULATED PROPERTIES

• Acid pKa: 15.227538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34627706
• LogD (pH = 7.4): 1.9446288
• Log P: 3.54181
• Molar Refractivity: 93.8729 cm^3
• Polarizability: 36.969967 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.973

Product Information

• Purity: 95%