3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine

• ChemBase编号: 475537
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2)C
• InChI: InChI=1S/C18H22N4O2S/c1-11(2)8-16-20-17(24-21-16)12-4-3-6-22(10-12)18(23)14-9-15-13(19-14)5-7-25-15/h5,7,9,11-12,19H,3-4,6,8,10H2,1-2H3
• InChIKey: XVMCZMGGPHUHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• IUPAC传统名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• 别名: 5-{[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}-4H-thieno[3,2-b]pyrrole

理论计算性质

JChem

• Acid pKa: 9.812608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.35685
• LogD (pH = 7.4): 3.3554285
• Log P: 3.356868
• 摩尔折射率: 97.8836 cm^3
• 极化性: 37.500546 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.39
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4