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

• ChemBase编号: 663236
• 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(CN1C(C)CCCC1)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1)ccc(n2)CN1CCCCC1C
• InChI: InChI=1S/C23H25N3O3S/c1-15-8-6-7-13-26(15)14-17-11-12-18-19(20(23(28)29-2)30-22(18)24-17)25-21(27)16-9-4-3-5-10-16/h3-5,9-12,15H,6-8,13-14H2,1-2H3,(H,25,27)
• InChIKey: FPNUKLCZSUOFMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.995434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1752799
• LogD (pH = 7.4): 4.812516
• Log P: 5.1666713
• 摩尔折射率: 119.118 cm^3
• 极化性: 45.678085 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: 4.62
• LOG S: -4.78
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5