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

• ChemBase编号: 350883
• 分子式: C23H28N2O5S2
• 平均质量: 476.60882
• 单一同位素质量: 476.14396401
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)Cc1cc(ccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C23H28N2O5S2/c1-16-7-6-8-17(13-16)14-20(26)24-12-9-18-19(15-24)31-23(21(18)22(27)30-2)32(28,29)25-10-4-3-5-11-25/h6-8,13H,3-5,9-12,14-15H2,1-2H3
• InChIKey: KENMJWZEAKJHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(3-methylphenyl)acetyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(3-methylphenyl)acetyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(3-methylphenyl)acetyl]-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): 3.51529
• LogD (pH = 7.4): 3.51529
• Log P: 3.51529
• 摩尔折射率: 124.113 cm^3
• 极化性: 48.309937 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: 3.01
• LOG S: -4.63
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4