(1-{[1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 635964
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)CO)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCC(CC1)Cn1nnc(c1)CO
• InChI: InChI=1S/C17H24N4O2S/c1-3-15-12(2)24-11-16(15)17(23)20-6-4-13(5-7-20)8-21-9-14(10-22)18-19-21/h9,11,13,22H,3-8,10H2,1-2H3
• InChIKey: NGWKRPGBRCMAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: [1-({1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2871194
• LogD (pH = 7.4): 2.2871206
• Log P: 2.2871206
• 摩尔折射率: 106.6272 cm^3
• 极化性: 35.462807 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.41
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5