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

• ChemBase编号: 747138
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1cc(OC)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H28N2O5S2/c1-28-17-8-6-7-16(13-17)14-23-12-9-18-19(15-23)30-22(20(18)21(25)29-2)31(26,27)24-10-4-3-5-11-24/h6-8,13H,3-5,9-12,14-15H2,1-2H3
• InChIKey: WNJOHGUYHJNSHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3-methoxyphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(3-methoxyphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3-methoxybenzyl)-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): 3.05267
• LogD (pH = 7.4): 3.4974346
• Log P: 3.5074363
• 摩尔折射率: 121.1545 cm^3
• 极化性: 47.443504 Å^3
• 极化表面积: 76.15 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: 7
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.71
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4