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

• ChemBase编号: 536570
• 分子式: C23H24FN3O3S
• 平均质量: 441.5183632
• 单一同位素质量: 441.15224086
• SMILES: c1(c(c2c(s1)nc(CN1C(C)CCCC1)cc2)NC(=O)c1cc(F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cccc(c1)F)ccc(n2)CN1CCCCC1C
• InChI: InChI=1S/C23H24FN3O3S/c1-14-6-3-4-11-27(14)13-17-9-10-18-19(20(23(29)30-2)31-22(18)25-17)26-21(28)15-7-5-8-16(24)12-15/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3,(H,26,28)
• InChIKey: ZWAKXGLTIMEEFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.922235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3180308
• LogD (pH = 7.4): 4.9540834
• Log P: 5.3093734
• 摩尔折射率: 119.3344 cm^3
• 极化性: 45.36123 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: 4.77
• LOG S: -5.16
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5