N-(piperidin-4-ylmethyl)acetamide hydrobromide

• ChemBase编号: 144292
• 分子式: C8H17BrN2O
• 平均质量: 237.13738
• 单一同位素质量: 236.05242517
• SMILES: CC(=O)NCC1CCNCC1.Br
• Canonical SMILES: CC(=O)NCC1CCNCC1.Br
• InChI: InChI=1S/C8H16N2O.BrH/c1-7(11)10-6-8-2-4-9-5-3-8;/h8-9H,2-6H2,1H3,(H,10,11);1H
• InChIKey: OHKZIUDCQYHTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(piperidin-4-ylmethyl)acetamide hydrobromide
• IUPAC传统名: N-(piperidin-4-ylmethyl)acetamide hydrobromide
• 别名: N-(Piperidin-4-ylmethyl)acetamide monohydrobromide

登记号

• MDL号: MFCD13193919
• PubChem SID: 162238507
• PubChem CID: 45595291

理论计算性质

• Acid pKa: 16.324738
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.9235198
• LogD (pH = 7.4): -3.255869
• Log P: -0.70225334
• 摩尔折射率: 44.337 cm^3
• 极化性: 17.470844 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H17BrN2O

详细说明

Sigma Aldrich - CBR01056

Other Notes
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