2-(5-acetylthiophen-3-yl)-1-{4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 664465
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H20N4O3S/c1-11(22)15-6-12(10-24-15)7-16(23)19-4-2-14(3-5-19)20-8-13(9-21)17-18-20/h6,8,10,14,21H,2-5,7,9H2,1H3
• InChIKey: WOHFDPVAXYZZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-{4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-{4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-[4-(2-{4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}-2-oxoethyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 13.86238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10707971
• LogD (pH = 7.4): -0.10707883
• Log P: -0.10707867
• 摩尔折射率: 101.349 cm^3
• 极化性: 34.180958 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.09
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5