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

• ChemBase编号: 347841
• 分子式: C23H25FN2O5S2
• 平均质量: 492.5834032
• 单一同位素质量: 492.11889213
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)/C(=C/c1ccccc1)/F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C23H25FN2O5S2/c1-31-22(28)20-17-10-13-25(21(27)18(24)14-16-8-4-2-5-9-16)15-19(17)32-23(20)33(29,30)26-11-6-3-7-12-26/h2,4-5,8-9,14H,3,6-7,10-13,15H2,1H3/b18-14-
• InChIKey: CQUCZGZHBZZPEM-JXAWBTAJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4545703
• LogD (pH = 7.4): 3.4545703
• Log P: 3.4545703
• 摩尔折射率: 124.969 cm^3
• 极化性: 47.974903 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.78
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4