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

• ChemBase编号: 642893
• 分子式: C20H26N2O5S2
• 平均质量: 438.56084
• 单一同位素质量: 438.12831394
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C20H26N2O5S2/c1-27-19(24)17-15-9-12-21(18(23)14-7-3-4-8-14)13-16(15)28-20(17)29(25,26)22-10-5-2-6-11-22/h7H,2-6,8-13H2,1H3
• InChIKey: VHVNXIHUMYUFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(1-cyclopenten-1-ylcarbonyl)-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): 2.6868489
• LogD (pH = 7.4): 2.68685
• Log P: 2.68685
• 摩尔折射率: 111.827 cm^3
• 极化性: 43.391758 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.13
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3