tert-butyl N-[1-(4-cyanophenyl)piperidin-4-yl]carbamate

• ChemBase ID: 101788
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: C(=O)(NC1CCN(c2ccc(C#N)cc2)CC1)OC(C)(C)C
• Canonical SMILES: N#Cc1ccc(cc1)N1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)19-14-8-10-20(11-9-14)15-6-4-13(12-18)5-7-15/h4-7,14H,8-11H2,1-3H3,(H,19,21)
• InChIKey: QQKMRJBIMLSKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(4-cyanophenyl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(4-cyanophenyl)piperidin-4-yl]carbamate
• Synonyms: tert-butyl N-[1-(4-cyanophenyl)piperidin-4-yl]carbamate; Tert-butyl N-[1-(4-cyanophenyl)-4-piperidinyl] carbamate

Database IDs

• CAS Number: 344566-78-5
• MDL Number: MFCD06659087
• PubChem SID: 162088240
• PubChem CID: 2794821

CALCULATED PROPERTIES

• Acid pKa: 14.3878355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6401315
• LogD (pH = 7.4): 2.6406543
• Log P: 2.640661
• Molar Refractivity: 86.463 cm^3
• Polarizability: 32.885853 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.566

Product Information

• Purity: 95%