2,2-dimethyl-3-(3-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid

• ChemBase编号: 36269
• 分子式: C13H21NO3
• 平均质量: 239.31074
• 单一同位素质量: 239.15214354
• SMILES: C1(C(C1C(=O)O)C(=O)N1CC(CCC1)C)(C)C
• Canonical SMILES: CC1CCCN(C1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C13H21NO3/c1-8-5-4-6-14(7-8)11(15)9-10(12(16)17)13(9,2)3/h8-10H,4-7H2,1-3H3,(H,16,17)
• InChIKey: SOMJPPGYJWKMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-(3-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-3-(3-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
• 别名: 2,2-Dimethyl-3-[(3-methylpiperidin-1-yl)carbonyl]-cyclopropanecarboxylic acid

登记号

• MDL号: MFCD12027558
• PubChem SID: 160999576
• PubChem CID: 25219944

理论计算性质

• Acid pKa: 4.600984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27239355
• LogD (pH = 7.4): -1.5036128
• Log P: 1.2220097
• 摩尔折射率: 63.5357 cm^3
• 极化性: 24.96776 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 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