4-(piperidin-4-yl)thiomorpholine dihydrochloride

• ChemBase编号: 144057
• 分子式: C9H20Cl2N2S
• 平均质量: 259.2395
• 单一同位素质量: 258.07242501
• SMILES: C1CNCCC1N1CCSCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)N1CCSCC1.Cl.Cl
• InChI: InChI=1S/C9H18N2S.2ClH/c1-3-10-4-2-9(1)11-5-7-12-8-6-11;;/h9-10H,1-8H2;2*1H
• InChIKey: YMSBZGPCGQNCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-4-yl)thiomorpholine dihydrochloride
• IUPAC传统名: 4-(piperidin-4-yl)thiomorpholine dihydrochloride
• 别名: 4-Piperidin-4-ylthiomorpholine dihydrochloride

登记号

• MDL号: MFCD13186033
• PubChem SID: 162238274
• PubChem CID: 47000644

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -5.088962
• LogD (pH = 7.4): -2.9244664
• Log P: 0.19508642
• 摩尔折射率: 55.5046 cm^3
• 极化性: 21.972387 Å^3
• 极化表面积: 15.27 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): C9H20Cl2N2S

详细说明

Sigma Aldrich - CBR00624

Other Notes
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