methyl 3-(2-chlorobenzamido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 467738
• 分子式: C22H22ClN3O3S
• 平均质量: 443.94638
• 单一同位素质量: 443.10704026
• SMILES: c1(c(c2c(s1)nc(CN1CCCCC1)cc2)NC(=O)c1c(Cl)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1Cl)ccc(n2)CN1CCCCC1
• InChI: InChI=1S/C22H22ClN3O3S/c1-29-22(28)19-18(25-20(27)15-7-3-4-8-17(15)23)16-10-9-14(24-21(16)30-19)13-26-11-5-2-6-12-26/h3-4,7-10H,2,5-6,11-13H2,1H3,(H,25,27)
• InChIKey: VEYGAXLCRWMFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzamido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-chlorobenzamido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2-chlorobenzoyl)amino]-6-(1-piperidinylmethyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.060393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.605409
• LogD (pH = 7.4): 5.121401
• Log P: 5.3541408
• 摩尔折射率: 119.504 cm^3
• 极化性: 45.741344 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: 3.99
• LOG S: -4.96
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5