4-[(2H10)piperidin-1-yl]piperidine-4-carboxamide

• ChemBase ID: 162134
• Molecular Formular: C11H21N3O
• Molecular Mass: 211.30394
• Monoisotopic Mass: 211.16846231
• SMILES: N1CCC(CC1)(N1CCCCC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CCNCC1)N1CCCCC1
• InChI: InChI=1S/C11H21N3O/c12-10(15)11(4-6-13-7-5-11)14-8-2-1-3-9-14/h13H,1-9H2,(H2,12,15)
• InChIKey: AUXZEVXPRCVGAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(^2H₁₀)piperidin-1-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 4-[(^2H₁₀)piperidin-1-yl]piperidine-4-carboxamide
• Synonyms: [1,4'-Bipiperidine]-4'-carboxamide-d10; 4-(1-Piperidinyl)-4-(aminocarbonyl)piperidine-d10; 4-Carbamoyl-4-(1-piperidinyl)piperidine-d10; [1,4']Bipiperidinyl-4'-carboxylic Acid Amide-d10; NSC 76044-d10; 1,4'-Bipiperidinyl-4'-carboxamide-d10

Database IDs

• PubChem SID: 162256269
• PubChem CID: 71314016

CALCULATED PROPERTIES

• Acid pKa: 16.40155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.262818
• LogD (pH = 7.4): -3.1508074
• Log P: -0.41651836
• Molar Refractivity: 60.2331 cm^3
• Polarizability: 23.793373 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B399402

Labelled Piritramide intermediate.

REFERENCES

• Mimura, M., et al.: Chem. Pharm. Bull., 41, 1971 (1993)
• Wahab, S., et al.: Int. J. Cancer Res., 4, 154 (1993)
• Hortala, L., et al.: Bioorg. Med. Chem. Lett., 20, 4573 (1993)