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

• ChemBase编号: 549794
• 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(CC2)Cc1ccc(cc1)CC)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C23H30N2O4S2/c1-3-17-7-9-18(10-8-17)15-24-14-11-19-20(16-24)30-23(21(19)22(26)29-2)31(27,28)25-12-5-4-6-13-25/h7-10H,3-6,11-16H2,1-2H3
• InChIKey: FDSUFKJUFFMHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-ethylphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(4-ethylphenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(4-ethylbenzyl)-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): 4.0335493
• LogD (pH = 7.4): 4.6075826
• Log P: 4.6230974
• 摩尔折射率: 124.3335 cm^3
• 极化性: 48.500336 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: 4.76
• LOG S: -4.18
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4