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

• ChemBase编号: 443842
• 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(Cc1cc(cc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H30N2O4S2/c1-16-11-17(2)13-18(12-16)14-24-10-7-19-20(15-24)30-23(21(19)22(26)29-3)31(27,28)25-8-5-4-6-9-25/h11-13H,4-10,14-15H2,1-3H3
• InChIKey: AYKSSLNNYGEKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3,5-dimethylphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(3,5-dimethylphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(3,5-dimethylbenzyl)-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): 3.8904064
• LogD (pH = 7.4): 4.663689
• Log P: 4.6919503
• 摩尔折射率: 124.7737 cm^3
• 极化性: 48.425625 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: 4.73
• LOG S: -4.11
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4