2-(dimethyl-1,3-thiazol-4-yl)-1-(4-{[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 604100
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(nnn(c1)CC1CCN(C(=O)Cc2nc(sc2C)C)CC1)C(O)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C(O)C)Cc1nc(sc1C)C
• InChI: InChI=1S/C17H25N5O2S/c1-11(23)16-10-22(20-19-16)9-14-4-6-21(7-5-14)17(24)8-15-12(2)25-13(3)18-15/h10-11,14,23H,4-9H2,1-3H3
• InChIKey: VFBQNKYFYVDSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-4-yl)-1-(4-{[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-1-(4-{[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)ethanone
• 别名: 1-[1-({1-[(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.818934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2601745
• LogD (pH = 7.4): 1.2652607
• Log P: 1.265326
• 摩尔折射率: 107.7016 cm^3
• 极化性: 36.651627 Å^3
• 极化表面积: 84.14 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: 1.05
• LOG S: -2.75
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5