4-(5-methylpyridin-2-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-ol

• ChemBase编号: 639438
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C18H19N3O2S/c1-12-2-3-16(19-11-12)18(23)5-7-21(8-6-18)17(22)14-10-15-13(20-14)4-9-24-15/h2-4,9-11,20,23H,5-8H2,1H3
• InChIKey: FTUYYQPCCOGIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.813206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7058415
• LogD (pH = 7.4): 1.8212485
• Log P: 1.8244501
• 摩尔折射率: 93.5225 cm^3
• 极化性: 36.570267 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.74
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2