3-(piperidin-3-yl)propanamide hydrochloride

• ChemBase编号: 143691
• 分子式: C8H17ClN2O
• 平均质量: 192.68638
• 单一同位素质量: 192.10294085
• SMILES: C1CC(CNC1)CCC(=O)N.Cl
• Canonical SMILES: NC(=O)CCC1CCCNC1.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c9-8(11)4-3-7-2-1-5-10-6-7;/h7,10H,1-6H2,(H2,9,11);1H
• InChIKey: LCLTYOCSMPEFKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-3-yl)propanamide hydrochloride
• IUPAC传统名: 3-(piperidin-3-yl)propanamide hydrochloride
• 别名: 3-Piperidin-3-ylpropanamide hydrochloride

登记号

• MDL号: MFCD13186092
• PubChem SID: 162237908
• PubChem CID: 47000749

理论计算性质

• Acid pKa: 16.848402
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.4424803
• LogD (pH = 7.4): -2.8765376
• Log P: -0.21558656
• 摩尔折射率: 43.9966 cm^3
• 极化性: 17.470844 Å^3
• 极化表面积: 55.12 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): C8H17ClN2O

详细说明

Sigma Aldrich - CBR00857

Other Notes
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