N-[2-(1-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 588106
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S(=O)(=O)(c1oc(c2[nH]ncc2)cc1)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1S(=O)(=O)c1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C16H22N4O4S/c1-12(21)17-9-7-13-4-2-3-11-20(13)25(22,23)16-6-5-15(24-16)14-8-10-18-19-14/h5-6,8,10,13H,2-4,7,9,11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: ODNAZEDOXPGGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-(2-{1-[5-(2H-pyrazol-3-yl)furan-2-ylsulfonyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-[2-(1-{[5-(1H-pyrazol-5-yl)-2-furyl]sulfonyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.109322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.039486725
• LogD (pH = 7.4): 0.03870557
• Log P: 0.039532583
• 摩尔折射率: 92.4258 cm^3
• 极化性: 37.341568 Å^3
• 极化表面积: 108.3 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: 2
• Log P: 0.37
• LOG S: -2.19
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 5