2-(dimethylamino)-N-[(3S)-piperidin-3-yl]acetamide dihydrochloride

• ChemBase编号: 91350
• 分子式: C9H21Cl2N3O
• 平均质量: 258.18854
• 单一同位素质量: 257.10616767
• SMILES: N1CCC[C@@H](C1)NC(=O)CN(C)C.Cl.Cl
• Canonical SMILES: CN(CC(=O)N[C@H]1CCCNC1)C.Cl.Cl
• InChI: InChI=1S/C9H19N3O.2ClH/c1-12(2)7-9(13)11-8-4-3-5-10-6-8;;/h8,10H,3-7H2,1-2H3,(H,11,13);2*1H/t8-;;/m0../s1
• InChIKey: GVSONBDTSYGLSG-JZGIKJSDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(3S)-piperidin-3-yl]acetamide dihydrochloride
• IUPAC传统名: 2-(dimethylamino)-N-[(3S)-piperidin-3-yl]acetamide dihydrochloride
• 别名: (3S)-3-[2-(Dimethylamino)acetamido]piperidine dihydrochloride; (3S)-3-[2-(Dimethylamino)(acetylamino)]piperidine dihydrochloride; 2-(Dimethylamino)-N-[(3S)-piperidin-3-yl]acetamide dihydrochloride

登记号

• PubChem SID: 162104875
• PubChem CID: 53256897

理论计算性质

• Acid pKa: 15.864701
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -5.9821553
• LogD (pH = 7.4): -3.2645457
• Log P: -0.8139526
• 摩尔折射率: 52.7272 cm^3
• 极化性: 20.839008 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful