methyl 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 654258
• 分子式: C22H27FN2O5S2
• 平均质量: 482.5885832
• 单一同位素质量: 482.13454219
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1cc(c(cc1)F)OC)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C22H27FN2O5S2/c1-29-18-12-15(6-7-17(18)23)13-24-11-8-16-19(14-24)31-22(20(16)21(26)30-2)32(27,28)25-9-4-3-5-10-25/h6-7,12H,3-5,8-11,13-14H2,1-2H3
• InChIKey: ZBVQPADEITZABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(4-fluoro-3-methoxyphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(4-fluoro-3-methoxybenzyl)-2-(1-piperidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4097168
• LogD (pH = 7.4): 3.646113
• Log P: 3.6501381
• 摩尔折射率: 121.3709 cm^3
• 极化性: 47.176247 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.09
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4