[(3-{3-[(2H10)piperidin-1-ylmethyl]phenoxy}propyl)carbamoyl]methyl acetate hydrochloride

• ChemBase ID: 177483
• Molecular Formular: C19H29ClN2O4
• Molecular Mass: 384.89756
• Monoisotopic Mass: 384.1815851
• SMILES: c1c(cc(cc1)CN1CCCCC1)OCCCNC(=O)COC(=O)C.Cl
• Canonical SMILES: O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl
• InChI: InChI=1S/C19H28N2O4.ClH/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21;/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23);1H
• InChIKey: FEWCTJHCXOHWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-{3-[(^2H₁₀)piperidin-1-ylmethyl]phenoxy}propyl)carbamoyl]methyl acetate hydrochloride
• IUPAC Traditional name: [(3-{3-[(^2H₁₀)piperidin-1-ylmethyl]phenoxy}propyl)carbamoyl]methyl acetate hydrochloride
• Synonyms: 2-(Acetyloxy)-N-[3-[3-(1-(piperidinyl-d10)methyl)phenoxy]propyl]acetamide Hydrochloride; Altat-d10; Gastralgin-d10; HOE 760-d10; Neo H2-d10; Roxit-d10; TZU 0460-d10; Roxatidine-d10 Acetate Hydrochloride

Database IDs

• PubChem SID: 164233393
• PubChem CID: 71752047

CALCULATED PROPERTIES

• Acid pKa: 14.8782835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7924889
• LogD (pH = 7.4): -0.12762822
• Log P: 1.3130374
• Molar Refractivity: 96.3186 cm^3
• Polarizability: 37.719536 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - R700872

Labelled Roxatidine Acetate (R700870). A histamine H2-receptor antagonist. It is used to inhibit gastric acid secretion; an antiulcer agent.

REFERENCES

• Tarutani, M. et al.: Arzneim.-Forsch., 35, 703 (1985)
• Yagita, M. et al.: Therap. Res., 7, 96 (1985)
• Asai, M. et al.: Gek. Yak., 50, 922 (1985)