5-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 33773
• 分子式: C12H18N2O3
• 平均质量: 238.28292
• 单一同位素质量: 238.13174245
• SMILES: c1(c(noc1C)C(=O)O)CN1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1Cc1c(C)onc1C(=O)O
• InChI: InChI=1S/C12H18N2O3/c1-8-5-3-4-6-14(8)7-10-9(2)17-13-11(10)12(15)16/h8H,3-7H2,1-2H3,(H,15,16)
• InChIKey: ITJDMLJWFHXKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
• 别名: 5-Methyl-4-[(2-methylpiperidin-1-yl)methyl]-isoxazole-3-carboxylic acid

登记号

• MDL号: MFCD12026933
• PubChem SID: 160997080
• PubChem CID: 25219357

理论计算性质

• Acid pKa: 3.5017931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94105154
• LogD (pH = 7.4): -0.96022195
• Log P: -0.93923837
• 摩尔折射率: 64.6374 cm^3
• 极化性: 24.148249 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 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