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

• ChemBase编号: 594408
• 分子式: C23H24ClN3O3S
• 平均质量: 457.97296
• 单一同位素质量: 457.12269032
• SMILES: c1(c(c2c(s1)nc(CN1C(C)CCCC1)cc2)NC(=O)c1c(Cl)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1Cl)ccc(n2)CN1CCCCC1C
• InChI: InChI=1S/C23H24ClN3O3S/c1-14-7-5-6-12-27(14)13-15-10-11-17-19(20(23(29)30-2)31-22(17)25-15)26-21(28)16-8-3-4-9-18(16)24/h3-4,8-11,14H,5-7,12-13H2,1-2H3,(H,26,28)
• InChIKey: GWWRGFWDWSXTBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.060952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7796052
• LogD (pH = 7.4): 5.4159083
• Log P: 5.7707157
• 摩尔折射率: 123.9228 cm^3
• 极化性: 47.5781 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: 4.51
• LOG S: -5.34
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5