2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine hydrate hydrochloride

• ChemBase编号: 144367
• 分子式: C11H22ClN3O
• 平均质量: 247.76488
• 单一同位素质量: 247.14514002
• SMILES: Cc1nccn1CCC1CCCCN1.O.Cl
• Canonical SMILES: Cc1nccn1CCC1CCCCN1.O.Cl
• InChI: InChI=1S/C11H19N3.ClH.H2O/c1-10-12-7-9-14(10)8-5-11-4-2-3-6-13-11;;/h7,9,11,13H,2-6,8H2,1H3;1H;1H2
• InChIKey: QGOQVWXONGLNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine hydrate hydrochloride
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]piperidine hydrate hydrochloride
• 别名: 2-[2-(2-Methyl-1H-imidazol-1-yl)ethyl]piperidine hydrochloride hydrate

登记号

• MDL号: MFCD18428110
• PubChem SID: 162238582
• PubChem CID: 53398970

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.4387398
• LogD (pH = 7.4): -2.2566912
• Log P: 0.8072061
• 摩尔折射率: 57.7522 cm^3
• 极化性: 22.516264 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H22ClN3O

详细说明

Sigma Aldrich - CBR01052

Analysis Note
may contain up to 1.5 eq HCl and/or 1 eq water
Other Notes
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