3-(1-{1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-1-ol

• ChemBase编号: 742744
• 分子式: C16H24N4O3S2
• 平均质量: 384.51676
• 单一同位素质量: 384.12898265
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CCC(n2nnc(c2)CCCO)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C16H24N4O3S2/c1-12-10-16(13(2)24-12)25(22,23)19-7-5-15(6-8-19)20-11-14(17-18-20)4-3-9-21/h10-11,15,21H,3-9H2,1-2H3
• InChIKey: HUMNUTHIMHDNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-1-ol
• IUPAC传统名: 3-{1-[1-(2,5-dimethylthiophen-3-ylsulfonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-1-ol
• 别名: 3-(1-{1-[(2,5-dimethyl-3-thienyl)sulfonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.960429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7954506
• LogD (pH = 7.4): 1.795455
• Log P: 1.7954551
• 摩尔折射率: 109.7572 cm^3
• 极化性: 37.97446 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: 0.97
• LOG S: -2.83
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5