3-[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)-4,4-dimethylpiperidine-2,6-dione

• ChemBase ID: 125654
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: O=C1NC(=O)CC(C1(c1cccc(OC)c1)CCCN(C)C)(C)C
• Canonical SMILES: COc1cccc(c1)C1(CCCN(C)C)C(=O)NC(=O)CC1(C)C
• InChI: InChI=1S/C19H28N2O3/c1-18(2)13-16(22)20-17(23)19(18,10-7-11-21(3)4)14-8-6-9-15(12-14)24-5/h6,8-9,12H,7,10-11,13H2,1-5H3,(H,20,22,23)
• InChIKey: UJFNSGBGJMRZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)-4,4-dimethylpiperidine-2,6-dione
• IUPAC Traditional name: 3-[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)-4,4-dimethylpiperidine-2,6-dione
• Synonyms: AGN-2979

Database IDs

• CAS Number: 53873-21-5
• PubChem SID: 162220004
• PubChem CID: 40914
• Chemspider ID: 37360
• Wikipedia Title: AGN-2979

CALCULATED PROPERTIES

• Acid pKa: 11.684059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1044477
• LogD (pH = 7.4): 0.19901586
• Log P: 2.2745018
• Molar Refractivity: 94.3973 cm^3
• Polarizability: 37.01896 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true