3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine; hexanedioic acid

• ChemBase ID: 174268
• Molecular Formular: C22H36N2O4
• Molecular Mass: 392.53224
• Monoisotopic Mass: 392.26750764
• SMILES: c1ccc(c(c1)C(N)CC(C)C)N1CCCCC1.C(CCCC(=O)O)C(=O)O
• Canonical SMILES: CC(CC(c1ccccc1N1CCCCC1)N)C.OC(=O)CCCCC(=O)O
• InChI: InChI=1S/C16H26N2.C6H10O4/c1-13(2)12-15(17)14-8-4-5-9-16(14)18-10-6-3-7-11-18;7-5(8)3-1-2-4-6(9)10/h4-5,8-9,13,15H,3,6-7,10-12,17H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
• InChIKey: JYTJUISRWYFBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine; hexanedioic acid
• IUPAC Traditional name: 3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine; adipic acid
• Synonyms: 3-Methyl-1-(2-(1-piperidinyl)phenyl)butylamine Adipic Acid; 3-Methyl-1-(2-(1-piperidinyl)phenyl)butylammonium Adipate; Hexanedioic Acid compd. with α-(2-Methylpropyl)-2-(1-piperidinyl)benzenemethanamine; 3-Methyl-1-(2-(1-piperidinyl)phenyl)butylamine Adipate (1:5)

Database IDs

• CAS Number: 1262393-01-0
• PubChem SID: 164230178
• PubChem CID: 71750568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75129336
• LogD (pH = 7.4): 1.8284812
• Log P: 3.7281094
• Molar Refractivity: 79.1944 cm^3
• Polarizability: 30.73378 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326260

A piperidinyl derivative that is an intermediate of Repaglinide (R144500).

REFERENCES

• li, Y. et al.: Fam. Zhu. Shen., No pp. given (2010)