[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanol

• ChemBase编号: 242184
• 分子式: C15H23NO2S
• 平均质量: 281.41362
• 单一同位素质量: 281.14494998
• SMILES: c1(sc(c(c1)CCC)C)C(=O)N1CCC(CC1)CO
• Canonical SMILES: CCCc1cc(sc1C)C(=O)N1CCC(CC1)CO
• InChI: InChI=1S/C15H23NO2S/c1-3-4-13-9-14(19-11(13)2)15(18)16-7-5-12(10-17)6-8-16/h9,12,17H,3-8,10H2,1-2H3
• InChIKey: BPYUEYGOXBVNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanol
• 别名: [1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanol

登记号

• MDL号: MFCD12890154
• PubChem SID: 164298094
• PubChem CID: 54878236

理论计算性质

• Acid pKa: 15.467147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0111992
• LogD (pH = 7.4): 3.0111995
• Log P: 3.0111995
• 摩尔折射率: 79.6615 cm^3
• 极化性: 29.983633 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.114

产品相关信息

• 纯度: 95%