methyl 2-(piperidine-1-sulfonyl)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 795611
• 分子式: C24H30N2O5S2
• 平均质量: 490.6354
• 单一同位素质量: 490.15961407
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1c(OCC=C)cccc1)CC2)C(=O)OC
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C24H30N2O5S2/c1-3-15-31-20-10-6-5-9-18(20)16-25-14-11-19-21(17-25)32-24(22(19)23(27)30-2)33(28,29)26-12-7-4-8-13-26/h3,5-6,9-10H,1,4,7-8,11-17H2,2H3
• InChIKey: LBEBQWOOPNDMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(piperidine-1-sulfonyl)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(piperidine-1-sulfonyl)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[2-(allyloxy)benzyl]-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): 3.8604598
• LogD (pH = 7.4): 4.231154
• Log P: 4.238686
• 摩尔折射率: 130.3172 cm^3
• 极化性: 50.86599 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.43
• LOG S: -3.31
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7