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

• ChemBase编号: 625594
• 分子式: C23H30N2O4S2
• 平均质量: 462.6253
• 单一同位素质量: 462.16469945
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(CC(c1ccccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)CC(c1ccccc1)C
• InChI: InChI=1S/C23H30N2O4S2/c1-17(18-9-5-3-6-10-18)15-24-14-11-19-20(16-24)30-23(21(19)22(26)29-2)31(27,28)25-12-7-4-8-13-25/h3,5-6,9-10,17H,4,7-8,11-16H2,1-2H3
• InChIKey: KZFGKHDJZIDSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-phenylpropyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-phenylpropyl)-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-phenylpropyl)-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): 2.6738234
• LogD (pH = 7.4): 4.1282396
• Log P: 4.318742
• 摩尔折射率: 123.9179 cm^3
• 极化性: 48.50334 Å^3
• 极化表面积: 66.92 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: 6
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.96
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5