methyl 3-[2-(2-fluorophenyl)acetamido]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 318323
• 分子式: C23H24FN3O3S
• 平均质量: 441.5183632
• 单一同位素质量: 441.15224086
• SMILES: c1(c(c2c(s1)nc(CN1CCCCC1)cc2)NC(=O)Cc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1F)ccc(n2)CN1CCCCC1
• InChI: InChI=1S/C23H24FN3O3S/c1-30-23(29)21-20(26-19(28)13-15-7-3-4-8-18(15)24)17-10-9-16(25-22(17)31-21)14-27-11-5-2-6-12-27/h3-4,7-10H,2,5-6,11-14H2,1H3,(H,26,28)
• InChIKey: UBGDWTKWAHVCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2-fluorophenyl)acetamido]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-[2-(2-fluorophenyl)acetamido]-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(2-fluorophenyl)acetyl]amino}-6-(1-piperidinylmethyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.158424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1205125
• LogD (pH = 7.4): 4.6394715
• Log P: 4.8729634
• 摩尔折射率: 118.967 cm^3
• 极化性: 45.38298 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.94
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6