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

• ChemBase编号: 586770
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: c1(c(c2c(s1)nc(CN1CCCCC1)cc2)NC(=O)c1cc(ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cccc(c1)C)ccc(n2)CN1CCCCC1
• InChI: InChI=1S/C23H25N3O3S/c1-15-7-6-8-16(13-15)21(27)25-19-18-10-9-17(14-26-11-4-3-5-12-26)24-22(18)30-20(19)23(28)29-2/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,25,27)
• InChIKey: FNRJENLBEKCPBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.0

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 11.029283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5145204
• LogD (pH = 7.4): 5.031482
• Log P: 5.2635174
• 摩尔折射率: 119.7404 cm^3
• 极化性: 45.60139 Å^3
• 极化表面积: 71.53 Å^2