tert-butyl N-[3-(4-fluorophenyl)-2-(piperidin-2-yl)propyl]carbamate

• ChemBase ID: 274547
• Molecular Formular: C19H29FN2O2
• Molecular Mass: 336.4441632
• Monoisotopic Mass: 336.2213064
• SMILES: C(=O)(NCC(C1NCCCC1)Cc1ccc(F)cc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC(C1CCCCN1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2O2/c1-19(2,3)24-18(23)22-13-15(17-6-4-5-11-21-17)12-14-7-9-16(20)10-8-14/h7-10,15,17,21H,4-6,11-13H2,1-3H3,(H,22,23)
• InChIKey: GNABEJGALGNQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(4-fluorophenyl)-2-(piperidin-2-yl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(4-fluorophenyl)-2-(piperidin-2-yl)propyl]carbamate
• Synonyms: tert-butyl N-[3-(4-fluorophenyl)-2-(piperidin-2-yl)propyl]carbamate

Database IDs

• MDL Number: MFCD18838873
• PubChem SID: 164330457
• PubChem CID: 54593238

CALCULATED PROPERTIES

• Acid pKa: 15.01578
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.44598183
• LogD (pH = 7.4): 1.0149637
• Log P: 3.6727262
• Molar Refractivity: 93.5226 cm^3
• Polarizability: 36.620728 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.333

Product Information

• Purity: 95%