methyl 3-(2-chloro-6-fluorobenzamido)-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 694222
• 分子式: C23H23ClFN3O3S
• 平均质量: 475.9634232
• 单一同位素质量: 475.11326851
• SMILES: c1(c(c2c(s1)nc(CN1CCC(CC1)C)cc2)NC(=O)c1c(F)cccc1Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1c(F)cccc1Cl)ccc(n2)CN1CCC(CC1)C
• InChI: InChI=1S/C23H23ClFN3O3S/c1-13-8-10-28(11-9-13)12-14-6-7-15-19(20(23(30)31-2)32-22(15)26-14)27-21(29)18-16(24)4-3-5-17(18)25/h3-7,13H,8-12H2,1-2H3,(H,27,29)
• InChIKey: FJKZZUIPNSTVNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloro-6-fluorobenzamido)-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-chloro-6-fluorobenzamido)-6-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2-chloro-6-fluorobenzoyl)amino]-6-[(4-methyl-1-piperidinyl)methyl]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.612684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.85388
• LogD (pH = 7.4): 5.4374356
• Log P: 5.5824933
• 摩尔折射率: 124.269 cm^3
• 极化性: 47.29168 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: 4.25
• LOG S: -5.14
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5