methyl 1-{[2-(methoxycarbonyl)-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridin-6-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 417032
• 分子式: C23H25N3O5S2
• 平均质量: 487.5917
• 单一同位素质量: 487.12356292
• SMILES: c1(c(c2c(s1)nc(CN1C(C(=O)OC)CCCC1)cc2)NC(=O)c1sc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(s1)C)ccc(n2)CN1CCCCC1C(=O)OC
• InChI: InChI=1S/C23H25N3O5S2/c1-13-7-10-17(32-13)20(27)25-18-15-9-8-14(24-21(15)33-19(18)23(29)31-3)12-26-11-5-4-6-16(26)22(28)30-2/h7-10,16H,4-6,11-12H2,1-3H3,(H,25,27)
• InChIKey: ADRLDUNFLJUALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[2-(methoxycarbonyl)-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridin-6-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[2-(methoxycarbonyl)-3-(5-methylthiophene-2-amido)thieno[2,3-b]pyridin-6-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 6-{[2-(methoxycarbonyl)-1-piperidinyl]methyl}-3-{[(5-methyl-2-thienyl)carbonyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.514594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.0010633
• LogD (pH = 7.4): 5.139377
• Log P: 5.144672
• 摩尔折射率: 127.2444 cm^3
• 极化性: 48.79722 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.24
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 6