methyl 3-[(2E)-3-(4-fluorophenyl)prop-2-enamido]-6-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 400502
• 分子式: C26H28FN3O4S
• 平均质量: 497.5816232
• 单一同位素质量: 497.17845561
• SMILES: c1(c(c2c(s1)nc(CN1C(CCO)CCCC1)cc2)NC(=O)/C=C/c1ccc(F)cc1)C(=O)OC
• Canonical SMILES: OCCC1CCCCN1Cc1ccc2c(n1)sc(c2NC(=O)/C=C/c1ccc(cc1)F)C(=O)OC
• InChI: InChI=1S/C26H28FN3O4S/c1-34-26(33)24-23(29-22(32)12-7-17-5-8-18(27)9-6-17)21-11-10-19(28-25(21)35-24)16-30-14-3-2-4-20(30)13-15-31/h5-12,20,31H,2-4,13-16H2,1H3,(H,29,32)/b12-7+
• InChIKey: BCQFXFOCMIQJEP-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(4-fluorophenyl)prop-2-enamido]-6-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-[(2E)-3-(4-fluorophenyl)prop-2-enamido]-6-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(2E)-3-(4-fluorophenyl)-2-propenoyl]amino}-6-{[2-(2-hydroxyethyl)-1-piperidinyl]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.4324875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9022675
• LogD (pH = 7.4): 4.5105114
• Log P: 4.8276806
• 摩尔折射率: 135.4892 cm^3
• 极化性: 51.3618 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.87
• LOG S: -5.71
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 8