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

• ChemBase编号: 449899
• 分子式: C24H26FN3O4S
• 平均质量: 471.5443432
• 单一同位素质量: 471.16280555
• SMILES: c1(c(c2c(s1)nc(CN1C(CCO)CCCC1)cc2)NC(=O)c1ccc(cc1)F)C(=O)OC
• Canonical SMILES: OCCC1CCCCN1Cc1ccc2c(n1)sc(c2NC(=O)c1ccc(cc1)F)C(=O)OC
• InChI: InChI=1S/C24H26FN3O4S/c1-32-24(31)21-20(27-22(30)15-5-7-16(25)8-6-15)19-10-9-17(26-23(19)33-21)14-28-12-3-2-4-18(28)11-13-29/h5-10,18,29H,2-4,11-14H2,1H3,(H,27,30)
• InChIKey: QCHRBZMEHPSSMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.190732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3980045
• LogD (pH = 7.4): 4.0051446
• Log P: 4.322423
• 摩尔折射率: 125.7435 cm^3
• 极化性: 47.844685 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.01
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 7