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

• ChemBase编号: 666687
• 分子式: C23H24ClN3O4S
• 平均质量: 473.97236
• 单一同位素质量: 473.11760494
• SMILES: c1(c(c2c(s1)nc(CN1CCC(CC1)CO)cc2)NC(=O)c1c(Cl)cccc1)C(=O)OC
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc2c(n1)sc(c2NC(=O)c1ccccc1Cl)C(=O)OC
• InChI: InChI=1S/C23H24ClN3O4S/c1-31-23(30)20-19(26-21(29)16-4-2-3-5-18(16)24)17-7-6-15(25-22(17)32-20)12-27-10-8-14(13-28)9-11-27/h2-7,14,28H,8-13H2,1H3,(H,26,29)
• InChIKey: MWDYEHFEGLTQMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.060126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.726887
• LogD (pH = 7.4): 4.121752
• Log P: 4.282435
• 摩尔折射率: 125.9043 cm^3
• 极化性: 48.222927 Å^3
• 极化表面积: 91.76 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: 6
• 质子供体: 2
• Log P: 2.53
• LOG S: -5.11
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6