methyl 3-(2-chloro-6-fluorobenzamido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 827186
• 分子式: C22H21ClFN3O3S
• 平均质量: 461.9368432
• 单一同位素质量: 461.09761845
• SMILES: c1(c(c2c(s1)nc(CN1CCCCC1)cc2)NC(=O)c1c(F)cccc1Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1c(F)cccc1Cl)ccc(n2)CN1CCCCC1
• InChI: InChI=1S/C22H21ClFN3O3S/c1-30-22(29)19-18(26-20(28)17-15(23)6-5-7-16(17)24)14-9-8-13(25-21(14)31-19)12-27-10-3-2-4-11-27/h5-9H,2-4,10-12H2,1H3,(H,26,28)
• InChIKey: KBYRIDBTKWPHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloro-6-fluorobenzamido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-chloro-6-fluorobenzamido)-6-(piperidin-1-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2-chloro-6-fluorobenzoyl)amino]-6-(1-piperidinylmethyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• 极化性: 45.46051 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
• Acid pKa: 8.601593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7486794
• LogD (pH = 7.4): 5.238537
• Log P: 5.3298445
• 摩尔折射率: 119.7204 cm^3

Provided by Chembridge

• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.64