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

• ChemBase编号: 662725
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: c1(c(c2c(s1)nc(CN1C(C)CCCC1)cc2)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1)ccc(n2)CN1CCCCC1C
• InChI: InChI=1S/C24H27N3O3S/c1-16-8-6-7-13-27(16)15-18-11-12-19-21(22(24(29)30-2)31-23(19)25-18)26-20(28)14-17-9-4-3-5-10-17/h3-5,9-12,16H,6-8,13-15H2,1-2H3,(H,26,28)
• InChIKey: MAGOBWOYJDTZFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.160733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.15194
• LogD (pH = 7.4): 4.7906785
• Log P: 5.1468368
• 摩尔折射率: 123.1694 cm^3
• 极化性: 47.54143 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: 4.67
• LOG S: -5.04
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6