piperidin-4-yl(thiophen-2-yl)methanol

• ChemBase编号: 143878
• 分子式: C10H15NOS
• 平均质量: 197.2972
• 单一同位素质量: 197.08743511
• SMILES: c1cc(sc1)C(C1CCNCC1)O
• Canonical SMILES: OC(c1cccs1)C1CCNCC1
• InChI: InChI=1S/C10H15NOS/c12-10(9-2-1-7-13-9)8-3-5-11-6-4-8/h1-2,7-8,10-12H,3-6H2
• InChIKey: GBVBWWGQKWSZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: piperidin-4-yl(thiophen-2-yl)methanol
• IUPAC传统名: piperidin-4-yl(thiophen-2-yl)methanol
• 别名: piperidin-4-yl(2-thienyl)methanol; Piperidin-4-yl(2-thienyl)methanol

登记号

• CAS号: 938458-94-7
• MDL号: MFCD09055258
• PubChem SID: 162238095
• PubChem CID: 24261114

理论计算性质

• Acid pKa: 13.816872
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.9381284
• LogD (pH = 7.4): -1.2667485
• Log P: 1.2829034
• 摩尔折射率: 54.4084 cm^3
• 极化性: 21.442635 Å^3
• 极化表面积: 32.26 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): C10H15NOS

详细说明

Sigma Aldrich - CBR00588

Other Notes
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