methyl 3-(2-methylpropanamido)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 381174
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: c1(c(c2c(s1)nc(CN1CCC(CC1)c1ccccc1)cc2)NC(=O)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C(C)C)ccc(n2)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C25H29N3O3S/c1-16(2)23(29)27-21-20-10-9-19(26-24(20)32-22(21)25(30)31-3)15-28-13-11-18(12-14-28)17-7-5-4-6-8-17/h4-10,16,18H,11-15H2,1-3H3,(H,27,29)
• InChIKey: GIVMIHDBAHRDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylpropanamido)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methylpropanamido)-6-[(4-phenylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(isobutyrylamino)-6-[(4-phenyl-1-piperidinyl)methyl]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.202212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5254467
• LogD (pH = 7.4): 5.180325
• Log P: 5.560267
• 摩尔折射率: 127.8737 cm^3
• 极化性: 49.30709 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: 4.86
• LOG S: -5.67
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5