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

• ChemBase编号: 858964
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(sc(c(c1)C)C)C(=O)N1CCC(Cn2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1sc(c(c1)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-11-7-15(23-12(11)2)16(22)19-5-3-13(4-6-19)8-20-9-14(10-21)17-18-20/h7,9,13,21H,3-6,8,10H2,1-2H3
• InChIKey: CQXAENVBJGZEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: [1-({1-[(4,5-dimethyl-2-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): 1.9749902
• LogD (pH = 7.4): 1.9749912
• Log P: 1.9749913
• 摩尔折射率: 101.8103 cm^3
• 极化性: 33.63764 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.17
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4