(2S)-N-(4-hydroxy-2,6-dimethylphenyl)piperidine-2-carboxamide

• ChemBase编号: 170409
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: C1CCN[C@@H](C1)C(=O)Nc1c(cc(cc1C)O)C
• Canonical SMILES: O=C([C@@H]1CCCCN1)Nc1c(C)cc(cc1C)O
• InChI: InChI=1S/C14H20N2O2/c1-9-7-11(17)8-10(2)13(9)16-14(18)12-5-3-4-6-15-12/h7-8,12,15,17H,3-6H2,1-2H3,(H,16,18)/t12-/m0/s1
• InChIKey: PNGZGTQKSFXTPA-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(4-hydroxy-2,6-dimethylphenyl)piperidine-2-carboxamide
• IUPAC传统名: (2S)-N-(4-hydroxy-2,6-dimethylphenyl)piperidine-2-carboxamide
• 别名: (2S)-N-(4-Hydroxy-2,6-dimethylphenyl)-2-piperidinecarboxamide; 4-Hydroxy-N-despropyl Ropivacaine

登记号

• CAS号: 243989-47-1
• PubChem SID: 164226319
• PubChem CID: 71748964

理论计算性质

• Acid pKa: 9.720533
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.3507149
• LogD (pH = 7.4): 1.2941262
• Log P: 2.2819173
• 摩尔折射率: 73.0059 cm^3
• 极化性: 27.503609 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Crystals

详细说明

Toronto Research Chemicals - H941690

Ropivacaine (R675000) metabolite.

参考文献

• Arvidsson, T. et al.; Biomed. Chromatogr., 13, 286 (1999)