methyl 3-(piperidin-2-yl)propanoate hydrochloride

• ChemBase编号: 143730
• 分子式: C9H18ClNO2
• 平均质量: 207.69772
• 单一同位素质量: 207.1026065
• SMILES: COC(=O)CCC1CCCCN1.Cl
• Canonical SMILES: COC(=O)CCC1CCCCN1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-12-9(11)6-5-8-4-2-3-7-10-8;/h8,10H,2-7H2,1H3;1H
• InChIKey: KZOBDZOFSZULJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(piperidin-2-yl)propanoate hydrochloride
• IUPAC传统名: methyl 3-(piperidin-2-yl)propanoate hydrochloride
• 别名: Methyl 3-piperidin-2-ylpropanoate hydrochloride

登记号

• MDL号: MFCD13193860
• PubChem SID: 162237947
• PubChem CID: 47000747

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.346453
• LogD (pH = 7.4): -1.5675381
• Log P: 0.86680603
• 摩尔折射率: 46.8137 cm^3
• 极化性: 18.871552 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H18ClNO2

详细说明

Sigma Aldrich - CBR00856

Other Notes
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