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

• ChemBase编号: 306723
• 分子式: C11H15NOS
• 平均质量: 209.3079
• 单一同位素质量: 209.08743511
• SMILES: c1(cc(sc1)C=O)CN1CCCCC1
• Canonical SMILES: O=Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C11H15NOS/c13-8-11-6-10(9-14-11)7-12-4-2-1-3-5-12/h6,8-9H,1-5,7H2
• InChIKey: LUVAADJQCRBJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-ylmethyl)thiophene-2-carbaldehyde
• IUPAC传统名: 4-(piperidin-1-ylmethyl)thiophene-2-carbaldehyde
• 别名: 4-(piperidin-1-ylmethyl)thiophene-2-carbaldehyde

登记号

• CAS号: 893745-85-2
• MDL号: MFCD06803375

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.37435234
• LogD (pH = 7.4): 2.0218337
• Log P: 2.3903925
• 摩尔折射率: 60.2166 cm^3
• 极化性: 22.731525 Å^3
• 极化表面积: 20.31 Å^2