methyl 6-[(4-methoxyphenyl)methyl]-1,5,5-trimethyl-4-oxopiperidine-3-carboxylate hydrochloride

• ChemBase ID: 796015
• Molecular Formular: C18H26ClNO4
• Molecular Mass: 355.85634
• Monoisotopic Mass: 355.155036
• SMILES: Cl.C1(=O)C(CN(C(C1(C)C)Cc1ccc(cc1)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)C1CN(C)C(C(C1=O)(C)C)Cc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C18H25NO4.ClH/c1-18(2)15(10-12-6-8-13(22-4)9-7-12)19(3)11-14(16(18)20)17(21)23-5;/h6-9,14-15H,10-11H2,1-5H3;1H
• InChIKey: YWGLRNMVEVMWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(4-methoxyphenyl)methyl]-1,5,5-trimethyl-4-oxopiperidine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 6-[(4-methoxyphenyl)methyl]-1,5,5-trimethyl-4-oxopiperidine-3-carboxylate hydrochloride
• Synonyms: Methyl 2-(p-Methoxybenzyl)-4-oxo-1,3,3-triMethyl-5-piperidinecarboxylate hydrochloride

Database IDs

• CAS Number: 741999-73-5

CALCULATED PROPERTIES

• Acid pKa: 10.958034
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6034243
• LogD (pH = 7.4): 2.9129918
• Log P: 3.0679364
• Molar Refractivity: 88.1008 cm^3
• Polarizability: 34.740047 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%