1-(piperidin-4-ylmethyl)piperidine hydrate dihydrochloride

• ChemBase编号: 143993
• 分子式: C11H26Cl2N2O
• 平均质量: 273.24294
• 单一同位素质量: 272.14221882
• SMILES: C1CCN(CC1)CC1CCNCC1.O.Cl.Cl
• Canonical SMILES: C1CCN(CC1)CC1CCNCC1.O.Cl.Cl
• InChI: InChI=1S/C11H22N2.2ClH.H2O/c1-2-8-13(9-3-1)10-11-4-6-12-7-5-11;;;/h11-12H,1-10H2;2*1H;1H2
• InChIKey: VBBUUJGYFXYKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-4-ylmethyl)piperidine hydrate dihydrochloride
• IUPAC传统名: 1-(piperidin-4-ylmethyl)piperidine hydrate dihydrochloride
• 别名: 1-(Piperidin-4-ylmethyl)piperidine dihydrochloride hydrate

登记号

• MDL号: MFCD13193911
• PubChem SID: 162238210
• PubChem CID: 47000678

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -5.5324454
• LogD (pH = 7.4): -4.1507764
• Log P: 1.1448945
• 摩尔折射率: 57.1045 cm^3
• 极化性: 22.610828 Å^3
• 极化表面积: 15.27 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): C11H26Cl2N2O

详细说明

Sigma Aldrich - CBR00613

Other Notes
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