N-(3-hydroxy-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide

• ChemBase编号: 171290
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1c(c(c(c(c1)C)NC(=O)C1N(CCCC1)CCC)C)O
• Canonical SMILES: CCCN1CCCCC1C(=O)Nc1c(C)ccc(c1C)O
• InChI: InChI=1S/C17H26N2O2/c1-4-10-19-11-6-5-7-14(19)17(21)18-16-12(2)8-9-15(20)13(16)3/h8-9,14,20H,4-7,10-11H2,1-3H3,(H,18,21)
• InChIKey: IXOVDWXTIIYVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide
• IUPAC传统名: N-(3-hydroxy-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide
• 别名: (2S)-N-(3-Hydroxy-2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide; (-)-3'-Hydroxyropivacaine; 3'-Hydroxyropivacaine; 3-Hydroxy Ropivacaine

登记号

• CAS号: 163589-30-8
• PubChem SID: 164227200
• PubChem CID: 10379478

理论计算性质

• Acid pKa: 10.039251
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5700012
• LogD (pH = 7.4): 3.2790253
• Log P: 3.767385
• 摩尔折射率: 87.5732 cm^3
• 极化性: 33.03028 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: Off-White Solid
• 熔点: 171-173°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H953420

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)