2-{[(5-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}ethan-1-ol

• ChemBase编号: 787629
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: n1(c(nnc1C1CCN(c2nc(cs2)CO)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1scc(n1)CO)C
• InChI: InChI=1S/C16H26N6O2S/c1-20(7-8-23)9-14-18-19-15(21(14)2)12-3-5-22(6-4-12)16-17-13(10-24)11-25-16/h11-12,23-24H,3-10H2,1-2H3
• InChIKey: HIULQHYHMLTIQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[(5-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)amino}ethanol
• 别名: 2-[[(5-{1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 13.979628
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3318932
• LogD (pH = 7.4): -0.43909925
• Log P: -0.39956293
• 摩尔折射率: 99.9286 cm^3
• 极化性: 36.971947 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.07
• LOG S: -1.26
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7