3-(1-methylpiperidin-2-yl)propanoic acid hydrate

• ChemBase编号: 144298
• 分子式: C9H19NO3
• 平均质量: 189.25206
• 单一同位素质量: 189.13649347
• SMILES: CN1CCCCC1CCC(=O)O.O
• Canonical SMILES: OC(=O)CCC1CCCCN1C.O
• InChI: InChI=1S/C9H17NO2.H2O/c1-10-7-3-2-4-8(10)5-6-9(11)12;/h8H,2-7H2,1H3,(H,11,12);1H2
• InChIKey: TUSMEQHEGYVZKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)propanoic acid hydrate
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)propanoic acid hydrate
• 别名: 3-(1-Methylpiperidin-2-yl)propanoic acid hydrate

登记号

• MDL号: MFCD13193861
• PubChem SID: 162238513
• PubChem CID: 47000748

理论计算性质

• Acid pKa: 4.447905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6561408
• LogD (pH = 7.4): -1.627123
• Log P: -1.6271099
• 摩尔折射率: 47.3393 cm^3
• 极化性: 18.621471 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H19NO3

详细说明

Sigma Aldrich - CBR01004

Analysis Note
may contain up to 1 eq water
Other Notes
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Legal Information
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