3-(3,4-dimethoxybenzoyl)-1-[(5-ethylthiophen-2-yl)sulfonyl]piperidine

• ChemBase编号: 402945
• 分子式: C20H25NO5S2
• 平均质量: 423.5462
• 单一同位素质量: 423.11741491
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)S(=O)(=O)c1ccc(s1)CC
• InChI: InChI=1S/C20H25NO5S2/c1-4-16-8-10-19(27-16)28(23,24)21-11-5-6-15(13-21)20(22)14-7-9-17(25-2)18(12-14)26-3/h7-10,12,15H,4-6,11,13H2,1-3H3
• InChIKey: JXAVNPTVGYHRNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-[(5-ethylthiophen-2-yl)sulfonyl]piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-(5-ethylthiophen-2-ylsulfonyl)piperidine
• 别名: (3,4-dimethoxyphenyl){1-[(5-ethyl-2-thienyl)sulfonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.285292
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7314107
• LogD (pH = 7.4): 3.7314107
• Log P: 3.7314107
• 摩尔折射率: 108.8267 cm^3
• 极化性: 42.94717 Å^3
• 极化表面积: 72.91 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: 4.17
• LOG S: -3.96
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 3