1-benzoylpiperidin-3-amine hydrochloride

• ChemBase编号: 34040
• 分子式: C12H17ClN2O
• 平均质量: 240.72918
• 单一同位素质量: 240.10294085
• SMILES: N1(C(=O)c2ccccc2)CC(N)CCC1.Cl
• Canonical SMILES: NC1CCCN(C1)C(=O)c1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c13-11-7-4-8-14(9-11)12(15)10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9,13H2;1H
• InChIKey: OOKGNGIDKDJFSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoylpiperidin-3-amine hydrochloride
• IUPAC传统名: 1-benzoylpiperidin-3-amine hydrochloride
• 别名: 1-Benzoylpiperidin-3-amine hydrochloride; 1-Benzoyl-3-piperidinamine hydrochloride

登记号

• MDL号: MFCD12026979
• PubChem SID: 160997347
• PubChem CID: 44120470

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.0395858
• LogD (pH = 7.4): -1.0379862
• Log P: 0.939819
• 摩尔折射率: 60.0908 cm^3
• 极化性: 23.16495 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.816

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C12H17ClN2O

详细说明

Sigma Aldrich - CBR00903

Other Notes
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