3-tert-butyl-1-[1-(piperidin-3-yl)ethyl]urea

• ChemBase ID: 277198
• Molecular Formular: C12H25N3O
• Molecular Mass: 227.3464
• Monoisotopic Mass: 227.19976244
• SMILES: C(=O)(NC(C1CNCCC1)C)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)NC(C1CCCNC1)C
• InChI: InChI=1S/C12H25N3O/c1-9(10-6-5-7-13-8-10)14-11(16)15-12(2,3)4/h9-10,13H,5-8H2,1-4H3,(H2,14,15,16)
• InChIKey: XTHRRRMGYZFWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[1-(piperidin-3-yl)ethyl]urea
• IUPAC Traditional name: 3-tert-butyl-1-[1-(piperidin-3-yl)ethyl]urea
• Synonyms: 3-tert-butyl-1-[1-(piperidin-3-yl)ethyl]urea

Database IDs

• MDL Number: MFCD12190998
• PubChem SID: 164333108
• PubChem CID: 43523387

CALCULATED PROPERTIES

• Acid pKa: 15.515853
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.5280252
• LogD (pH = 7.4): -1.9852924
• Log P: 0.69996864
• Molar Refractivity: 66.036 cm^3
• Polarizability: 25.972431 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.229

Product Information

• Purity: 95%