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

• ChemBase编号: 160478
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1c(c(c(c(c1)C)NC(=O)C1N(CCCC1)CCC)C)N
• Canonical SMILES: CCCN1CCCCC1C(=O)Nc1c(C)ccc(c1C)N
• InChI: InChI=1S/C17H27N3O/c1-4-10-20-11-6-5-7-15(20)17(21)19-16-12(2)8-9-14(18)13(16)3/h8-9,15H,4-7,10-11,18H2,1-3H3,(H,19,21)
• InChIKey: KMKVPTQSHPZTAQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 247061-08-1
• PubChem SID: 162254613
• PubChem CID: 71313352

理论计算性质

• Acid pKa: 13.530068
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8985034
• LogD (pH = 7.4): 2.6564
• Log P: 3.2420242
• 摩尔折射率: 90.2927 cm^3
• 极化性: 33.571064 Å^3
• 极化表面积: 58.36 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: Methanol
• 外观: Off-white Foam

详细说明

Toronto Research Chemicals - A629215

Intermediate in the synthesis of a major Ropivacaine (R675000) metabolite.