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

• ChemBase编号: 513530
• 分子式: C21H25ClN2O4S2
• 平均质量: 469.0172
• 单一同位素质量: 468.09442697
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1cc(Cl)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O4S2/c1-28-20(25)19-17-8-11-23(13-15-6-5-7-16(22)12-15)14-18(17)29-21(19)30(26,27)24-9-3-2-4-10-24/h5-7,12H,2-4,8-11,13-14H2,1H3
• InChIKey: TXNNVESXMKTLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3-chlorophenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(3-chlorophenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3-chlorobenzyl)-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): 3.9993358
• LogD (pH = 7.4): 4.2644672
• Log P: 4.269152
• 摩尔折射率: 119.4961 cm^3
• 极化性: 46.811886 Å^3
• 极化表面积: 66.92 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: 4.45
• LOG S: -3.7
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4