N-(piperidin-4-yl)methanesulfonamide hydrate hydrochloride

• ChemBase编号: 144366
• 分子式: C6H17ClN2O3S
• 平均质量: 232.72878
• 单一同位素质量: 232.06484109
• SMILES: CS(=O)(=O)NC1CCNCC1.O.Cl
• Canonical SMILES: CS(=O)(=O)NC1CCNCC1.O.Cl
• InChI: InChI=1S/C6H14N2O2S.ClH.H2O/c1-11(9,10)8-6-2-4-7-5-3-6;;/h6-8H,2-5H2,1H3;1H;1H2
• InChIKey: JMLOYEGLSFHMDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(piperidin-4-yl)methanesulfonamide hydrate hydrochloride
• IUPAC传统名: N-(piperidin-4-yl)methanesulfonamide hydrate hydrochloride
• 别名: N-Piperidin-4-ylmethanesulfonamide hydrochloride hydrate

登记号

• MDL号: MFCD18428111
• PubChem SID: 162238581
• PubChem CID: 53398971

理论计算性质

• Acid pKa: 11.614089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.8875413
• LogD (pH = 7.4): -4.1961136
• Log P: -1.8494536
• 摩尔折射率: 43.12 cm^3
• 极化性: 17.934917 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H17ClN2O3S

详细说明

Sigma Aldrich - CBR01053

Analysis Note
may contain up to 1.5 eq HCl and/or trace amounts methanesulfonic acid
Other Notes
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Legal Information
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