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

• ChemBase编号: 583399
• 分子式: C20H25NO5S2
• 平均质量: 423.5462
• 单一同位素质量: 423.11741491
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C20H25NO5S2/c1-13-10-19(14(2)27-13)28(23,24)21-9-5-6-16(12-21)20(22)15-7-8-17(25-3)18(11-15)26-4/h7-8,10-11,16H,5-6,9,12H2,1-4H3
• InChIKey: RFZIUKXDESZPBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.285643
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.766707
• LogD (pH = 7.4): 3.766707
• Log P: 3.766707
• 摩尔折射率: 110.1991 cm^3
• 极化性: 42.86271 Å^3
• 极化表面积: 72.91 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: 4.14
• LOG S: -3.68
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 3