1-(6,7-dimethoxyphthalazin-1-yl)(2,2,6,6-2H4)piperidin-4-yl N-ethylcarbamate

• ChemBase ID: 163580
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c12c(cnnc1N1CCC(CC1)OC(=O)NCC)cc(c(c2)OC)OC
• Canonical SMILES: CCNC(=O)OC1CCN(CC1)c1nncc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C18H24N4O4/c1-4-19-18(23)26-13-5-7-22(8-6-13)17-14-10-16(25-3)15(24-2)9-12(14)11-20-21-17/h9-11,13H,4-8H2,1-3H3,(H,19,23)
• InChIKey: QJGVXJYGDBSPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxyphthalazin-1-yl)(2,2,6,6-^2H₄)piperidin-4-yl N-ethylcarbamate
• IUPAC Traditional name: 1-(6,7-dimethoxyphthalazin-1-yl)(2,2,6,6-^2H₄)piperidin-4-yl N-ethylcarbamate
• Synonyms: N-Ethylcarbamic Acid 1-(6,7-Dimethoxy-1-phthalazinyl)-4-(piperidinyl-d4) Ester; Ethylcarbamic Acid 1-(6,7-Dimethoxy-1-phthalazinyl)-4-(piperidinyl-d4) Ester; UK 31557-d4; Carbazeran-d4

Database IDs

• PubChem SID: 162257715
• PubChem CID: 71314490

CALCULATED PROPERTIES

• Acid pKa: 15.329498
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6708341
• LogD (pH = 7.4): 1.1473452
• Log P: 1.1585625
• Molar Refractivity: 99.0809 cm^3
• Polarizability: 38.139446 Å^3
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C175792

Labelled Carbazeran (C175790). Carbazeran is a phosphodiesterase inhibitor drug. Carbazeran shows chronotropic and inotropic effects.

REFERENCES

• Shahid, M., et al.: Br. J. Pharmacol., 98, 291 (1989)