benzyl N-[1-(1-oxo-1-phenylpropan-2-yl)piperidin-4-yl]-N-phenylcarbamate

• ChemBase ID: 289864
• Molecular Formular: C28H30N2O3
• Molecular Mass: 442.5494
• Monoisotopic Mass: 442.22564283
• SMILES: O=C(OCc1ccccc1)N(C1CCN(C(C)C(=O)c2ccccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(C(N1CCC(CC1)N(c1ccccc1)C(=O)OCc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C28H30N2O3/c1-22(27(31)24-13-7-3-8-14-24)29-19-17-26(18-20-29)30(25-15-9-4-10-16-25)28(32)33-21-23-11-5-2-6-12-23/h2-16,22,26H,17-21H2,1H3
• InChIKey: MFTMGXVFBCJAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[1-(1-oxo-1-phenylpropan-2-yl)piperidin-4-yl]-N-phenylcarbamate
• IUPAC Traditional name: benzyl N-[1-(1-oxo-1-phenylpropan-2-yl)piperidin-4-yl]-N-phenylcarbamate
• Synonyms: Benzyl (1-(1-oxo-1-phenylpropan-2-yl)piperidin-4-yl)(phenyl)carbamate

Database IDs

• CAS Number: 936498-12-3
• PubChem SID: 180675395
• PubChem CID: 53487265

CALCULATED PROPERTIES

• Acid pKa: 17.42286
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1789227
• LogD (pH = 7.4): 5.191593
• Log P: 5.246579
• Molar Refractivity: 130.1198 cm^3
• Polarizability: 50.681496 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%