1-methyl-3-(propan-2-yl)piperazin-2-one hydrochloride

• ChemBase编号: 144152
• 分子式: C8H17ClN2O
• 平均质量: 192.68638
• 单一同位素质量: 192.10294085
• SMILES: CC(C)C1C(=O)N(CCN1)C.Cl
• Canonical SMILES: CC(C1NCCN(C1=O)C)C.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-6(2)7-8(11)10(3)5-4-9-7;/h6-7,9H,4-5H2,1-3H3;1H
• InChIKey: AKDVBOQVEPFILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)piperazin-2-one hydrochloride
• IUPAC传统名: 3-isopropyl-1-methylpiperazin-2-one hydrochloride
• 别名: 3-Isopropyl-1-methylpiperazin-2-one hydrochloride

登记号

• MDL号: MFCD13031913
• PubChem SID: 162238369
• PubChem CID: 45926170

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7245576
• LogD (pH = 7.4): -0.11711139
• Log P: 0.21024887
• 摩尔折射率: 43.9141 cm^3
• 极化性: 17.470844 Å^3
• 极化表面积: 32.34 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): C8H17ClN2O

详细说明

Sigma Aldrich - CBR00847

Other Notes
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