3-methyl-1-(piperidin-4-yl)butan-1-ol

• ChemBase编号: 144155
• 分子式: C10H21NO
• 平均质量: 171.27984
• 单一同位素质量: 171.1623143
• SMILES: CC(C)CC(C1CCNCC1)O
• Canonical SMILES: OC(C1CCNCC1)CC(C)C
• InChI: InChI=1S/C10H21NO/c1-8(2)7-10(12)9-3-5-11-6-4-9/h8-12H,3-7H2,1-2H3
• InChIKey: HGFKBMNAAHURFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(piperidin-4-yl)butan-1-ol
• IUPAC传统名: 3-methyl-1-(piperidin-4-yl)butan-1-ol
• 别名: 3-Methyl-1-piperidin-4-ylbutan-1-ol; 3-methyl-1-piperidin-4-ylbutan-1-ol

登记号

• CAS号: 915921-27-6
• MDL号: MFCD08059782
• PubChem SID: 162238372
• PubChem CID: 44827669

理论计算性质

• Acid pKa: 14.938713
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.9646143
• LogD (pH = 7.4): -1.2940208
• Log P: 1.2564671
• 摩尔折射率: 51.3281 cm^3
• 极化性: 20.570166 Å^3
• 极化表面积: 32.26 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): C10H21NO

详细说明

Sigma Aldrich - CBR00467

Other Notes
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