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

• ChemBase编号: 562041
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: c1(c(c2c(s1)nc(CN1C(CCO)CCCC1)cc2)NC(=O)/C=C/c1ccccc1)C(=O)OC
• Canonical SMILES: OCCC1CCCCN1Cc1ccc2c(n1)sc(c2NC(=O)/C=C/c1ccccc1)C(=O)OC
• InChI: InChI=1S/C26H29N3O4S/c1-33-26(32)24-23(28-22(31)13-10-18-7-3-2-4-8-18)21-12-11-19(27-25(21)34-24)17-29-15-6-5-9-20(29)14-16-30/h2-4,7-8,10-13,20,30H,5-6,9,14-17H2,1H3,(H,28,31)/b13-10+
• InChIKey: UJXKXJHQPTYCJE-JLHYYAGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.432485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7595654
• LogD (pH = 7.4): 4.36781
• Log P: 4.6849785
• 摩尔折射率: 135.2728 cm^3
• 极化性: 51.679405 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: 4.72
• LOG S: -5.35
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 8