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

• ChemBase编号: 778726
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: c1(c(c2c(s1)nc(CN1CC(CCC1)C)cc2)NC(=O)c1c(C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1C)ccc(n2)CN1CCCC(C1)C
• InChI: InChI=1S/C24H27N3O3S/c1-15-7-6-12-27(13-15)14-17-10-11-19-20(21(24(29)30-3)31-23(19)25-17)26-22(28)18-9-5-4-8-16(18)2/h4-5,8-11,15H,6-7,12-14H2,1-3H3,(H,26,28)
• InChIKey: OOUUXRGIEMMYGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.117146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5767348
• LogD (pH = 7.4): 5.2381287
• Log P: 5.6284904
• 摩尔折射率: 124.212 cm^3
• 极化性: 47.442734 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: 4.72
• LOG S: -5.29
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5