3-methyl-1-(2-methylpropyl)piperazin-2-one hydrobromide

• ChemBase编号: 144180
• 分子式: C9H19BrN2O
• 平均质量: 251.16396
• 单一同位素质量: 250.06807524
• SMILES: CC1C(=O)N(CCN1)CC(C)C.Br
• Canonical SMILES: CC(CN1CCNC(C1=O)C)C.Br
• InChI: InChI=1S/C9H18N2O.BrH/c1-7(2)6-11-5-4-10-8(3)9(11)12;/h7-8,10H,4-6H2,1-3H3;1H
• InChIKey: CXQUACZXAGKATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)piperazin-2-one hydrobromide
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)piperazin-2-one hydrobromide
• 别名: 1-Isobutyl-3-methylpiperazin-2-one hydrobromide

登记号

• MDL号: MFCD13186100
• PubChem SID: 162238397
• PubChem CID: 47000656

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.083658
• LogD (pH = 7.4): 0.3726382
• Log P: 0.56705683
• 摩尔折射率: 48.6627 cm^3
• 极化性: 19.311396 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H19BrN2O

详细说明

Sigma Aldrich - CBR00711

Other Notes
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