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

• ChemBase编号: 601107
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: c1(c(c2c(s1)nc(CN1CCCCC1)cc2)NC(=O)C1(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1(CC1)c1ccccc1)ccc(n2)CN1CCCCC1
• InChI: InChI=1S/C25H27N3O3S/c1-31-23(29)21-20(27-24(30)25(12-13-25)17-8-4-2-5-9-17)19-11-10-18(26-22(19)32-21)16-28-14-6-3-7-15-28/h2,4-5,8-11H,3,6-7,12-16H2,1H3,(H,27,30)
• InChIKey: WKZAMCAXZBRRKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-phenylcyclopropaneamido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(1-phenylcyclopropaneamido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(1-phenylcyclopropyl)carbonyl]amino}-6-(1-piperidinylmethyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.009832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6138878
• LogD (pH = 7.4): 5.132361
• Log P: 5.365536
• 摩尔折射率: 126.0239 cm^3
• 极化性: 48.65412 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.32
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6