N-(4-hydroxy-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide

• ChemBase编号: 171291
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(cc(c(c(c1)C)NC(=O)C1N(CCCC1)CCC)C)O
• Canonical SMILES: CCCN1CCCCC1C(=O)Nc1c(C)cc(cc1C)O
• InChI: InChI=1S/C17H26N2O2/c1-4-8-19-9-6-5-7-15(19)17(21)18-16-12(2)10-14(20)11-13(16)3/h10-11,15,20H,4-9H2,1-3H3,(H,18,21)
• InChIKey: BWDXZCNWLNJBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxy-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide
• IUPAC传统名: N-(4-hydroxy-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide
• 别名: (2S)-N-(4-Hydroxy-2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide; (-)-4'-Hydroxyropivacaine; 4'-Hydroxyropivacaine; 4-Hydroxy Ropivacaine

登记号

• CAS号: 163589-31-9
• PubChem SID: 164227201
• PubChem CID: 10424332

理论计算性质

• Acid pKa: 9.688869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5328473
• LogD (pH = 7.4): 3.2507224
• Log P: 3.6616893
• 摩尔折射率: 87.5732 cm^3
• 极化性: 33.029392 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 172-175°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H953425

A major metabolite of Ropivacaine (R675000).

参考文献

• Ekstrom, G., et al.: Drug Metab. Dispos., 24, 955 (1996)
• Arvidsson, T., et al.: Biomed. Chromatogr., 13, 286 (1996)
• Shah, V., et al.: Pharm. Res., 17, 1551 (1996)