tert-butyl N-{1-[4-(methylamino)butanoyl]piperidin-4-yl}carbamate

• ChemBase ID: 282490
• Molecular Formular: C15H29N3O3
• Molecular Mass: 299.40906
• Monoisotopic Mass: 299.2208918
• SMILES: N1(C(=O)CCCNC)CCC(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: CNCCCC(=O)N1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H29N3O3/c1-15(2,3)21-14(20)17-12-7-10-18(11-8-12)13(19)6-5-9-16-4/h12,16H,5-11H2,1-4H3,(H,17,20)
• InChIKey: BCWZRZALUCYAIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{1-[4-(methylamino)butanoyl]piperidin-4-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{1-[4-(methylamino)butanoyl]piperidin-4-yl}carbamate
• Synonyms: tert-butyl N-{1-[4-(methylamino)butanoyl]piperidin-4-yl}carbamate

Database IDs

• MDL Number: MFCD18089607
• PubChem SID: 180668021
• PubChem CID: 50989064

CALCULATED PROPERTIES

• Acid pKa: 15.042947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0775757
• LogD (pH = 7.4): -2.6334343
• Log P: 0.15446348
• Molar Refractivity: 82.1028 cm^3
• Polarizability: 32.28237 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.204

Product Information

• Purity: 95%