2-hydroxy-N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}acetamide; oxalic acid

• ChemBase编号: 177480
• 分子式: C19H28N2O7
• 平均质量: 396.43482
• 单一同位素质量: 396.18965125
• SMILES: c1c(cc(cc1)CN1CCCCC1)OCCCNC(=O)CO.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.OCC(=O)NCCCOc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C17H26N2O3.C2H2O4/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19;3-1(4)2(5)6/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21);(H,3,4)(H,5,6)
• InChIKey: SRDQKICJPUSODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}acetamide; oxalic acid
• IUPAC传统名: 2-hydroxy-N-{3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}acetamide; oxalic acid
• 别名: 2-Hydroxy-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]acetamide Ethanedioate; Roxatidine Hemioxalate

登记号

• CAS号: 110925-92-3
• PubChem SID: 164233390
• PubChem CID: 56845241

理论计算性质

• Acid pKa: 13.621573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2336142
• LogD (pH = 7.4): -0.56875384
• Log P: 0.87191194
• 摩尔折射率: 87.1671 cm^3
• 极化性: 33.883446 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R700860

The major metabolite of Roxatidine Acetate (R700870).

参考文献

• Ward, D., et al.: J. Med. Chem., 25, 490 (1982)
• Tarutani, M., et al.: Arzneim.-Forsch., 35, 703 (1982)