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

• ChemBase编号: 525299
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: c1(c(c2c(s1)nc(CN1CCCCC1)cc2)NC(=O)C1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CCCCC1)ccc(n2)CN1CCCCC1
• InChI: InChI=1S/C22H29N3O3S/c1-28-22(27)19-18(24-20(26)15-8-4-2-5-9-15)17-11-10-16(23-21(17)29-19)14-25-12-6-3-7-13-25/h10-11,15H,2-9,12-14H2,1H3,(H,24,26)
• InChIKey: QPJFTZWGTUYKKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.189819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.256831
• LogD (pH = 7.4): 4.775876
• Log P: 5.009424
• 摩尔折射率: 115.2309 cm^3
• 极化性: 44.594273 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: 4.65
• LOG S: -4.65
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5