5-(piperidin-1-ylmethyl)thiophene-2-carbaldehyde

• ChemBase编号: 306719
• 分子式: C11H15NOS
• 平均质量: 209.3079
• 单一同位素质量: 209.08743511
• SMILES: s1c(ccc1C=O)CN1CCCCC1
• Canonical SMILES: O=Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C11H15NOS/c13-9-11-5-4-10(14-11)8-12-6-2-1-3-7-12/h4-5,9H,1-3,6-8H2
• InChIKey: RWKSLQNLAHNVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidin-1-ylmethyl)thiophene-2-carbaldehyde
• IUPAC传统名: 5-(piperidin-1-ylmethyl)thiophene-2-carbaldehyde
• 别名: 5-(piperidin-1-ylmethyl)thiophene-2-carbaldehyde

登记号

• CAS号: 7136-41-6
• MDL号: MFCD06803314

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.33497015
• LogD (pH = 7.4): 2.0422244
• Log P: 2.522832
• 摩尔折射率: 60.0007 cm^3
• 极化性: 22.734114 Å^3
• 极化表面积: 20.31 Å^2