2-(1-methylpiperidin-4-ylidene)acetic acid

• ChemBase编号: 144063
• 分子式: C8H13NO2
• 平均质量: 155.19432
• 单一同位素质量: 155.09462866
• SMILES: CN1CCC(=CC(=O)O)CC1
• Canonical SMILES: CN1CCC(=CC(=O)O)CC1
• InChI: InChI=1S/C8H13NO2/c1-9-4-2-7(3-5-9)6-8(10)11/h6H,2-5H2,1H3,(H,10,11)
• InChIKey: FSANUZUEUHEXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpiperidin-4-ylidene)acetic acid
• IUPAC传统名: (1-methylpiperidin-4-ylidene)acetic acid
• 别名: (1-Methylpiperidin-4-ylidene)acetic acid; (1-methylpiperidin-4-ylidene)acetic acid

登记号

• CAS号: 759457-29-9
• MDL号: MFCD07643243
• PubChem SID: 162238280
• PubChem CID: 6484196

理论计算性质

• Acid pKa: 4.526099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2911456
• LogD (pH = 7.4): -2.3160348
• Log P: -2.2680078
• 摩尔折射率: 43.7718 cm^3
• 极化性: 16.539894 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H13NO2

详细说明

Sigma Aldrich - CBR00374

Other Notes
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