1-(4-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 642136
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C(O)(C)C)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C17H22N4O3S/c1-11(22)14-8-12(10-25-14)16(23)20-6-4-13(5-7-20)21-9-15(18-19-21)17(2,3)24/h8-10,13,24H,4-7H2,1-3H3
• InChIKey: SCWQWQAUPSBZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({4-[4-(1-hydroxy-1-methylethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 13.655777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91428524
• LogD (pH = 7.4): 0.91428584
• Log P: 0.9142861
• 摩尔折射率: 106.5048 cm^3
• 极化性: 35.815437 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.34
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4