1-[3-(acetylsulfanyl)propanoyl]-6-methylpiperidine-2-carboxylic acid

• ChemBase编号: 53542
• 分子式: C12H19NO4S
• 平均质量: 273.34856
• 单一同位素质量: 273.10347909
• SMILES: N1(C(=O)CCSC(=O)C)C(C(=O)O)CCCC1C
• Canonical SMILES: CC(=O)SCCC(=O)N1C(C)CCCC1C(=O)O
• InChI: InChI=1S/C12H19NO4S/c1-8-4-3-5-10(12(16)17)13(8)11(15)6-7-18-9(2)14/h8,10H,3-7H2,1-2H3,(H,16,17)
• InChIKey: JHFOAISYWJRTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(acetylsulfanyl)propanoyl]-6-methylpiperidine-2-carboxylic acid
• IUPAC传统名: 1-[3-(acetylsulfanyl)propanoyl]-6-methylpiperidine-2-carboxylic acid
• 别名: 1-[3-(Acetylsulfanyl)propanoyl]-6-methyl-2-piperidinecarboxylic acid; Methiapril; Metiopril; Metiapril; 1-(3-(acetylthio)propanoyl)-6-methylpiperidine-2-carboxylic acid

登记号

• CAS号: 169551-84-2
• MDL号: MFCD00564080
• PubChem SID: 162058305
• PubChem CID: 2772126

理论计算性质

• Acid pKa: 3.8374238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7803813
• LogD (pH = 7.4): -2.3591132
• Log P: 0.8856862
• 摩尔折射率: 68.548 cm^3
• 极化性: 27.079384 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

药理学性质

• 生物活性机理: ACE inhibitor; Angiotensin antagonist; Vasodilators

产品相关信息

• 简要说明: Diastereomers
• 应用领域: Hypotensive

详细说明

InterBioScreen - BB_SC-1521

Diastereomers

参考文献

• Can.J.Physiol.Pharmacol. (72, Suppl. 1, 138, 1994) Experimental and clinical study of new antihypertensive drug metiapril.