methyl 3-(2-chlorobenzamido)-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 544284
• 分子式: C23H24ClN3O3S
• 平均质量: 457.97296
• 单一同位素质量: 457.12269032
• SMILES: c1(c(c2c(s1)nc(CN1CCC(CC1)C)cc2)NC(=O)c1c(Cl)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1Cl)ccc(n2)CN1CCC(CC1)C
• InChI: InChI=1S/C23H24ClN3O3S/c1-14-9-11-27(12-10-14)13-15-7-8-17-19(20(23(29)30-2)31-22(17)25-15)26-21(28)16-5-3-4-6-18(16)24/h3-8,14H,9-13H2,1-2H3,(H,26,28)
• InChIKey: ABMKZEPJOJZMTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.060784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.710405
• LogD (pH = 7.4): 5.320223
• Log P: 5.64116
• 摩尔折射率: 124.0526 cm^3
• 极化性: 47.5781 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.51
• LOG S: -5.46
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5