5-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}sulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 498853
• 分子式: C15H19N3O4S2
• 平均质量: 369.45906
• 单一同位素质量: 369.0816981
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1S(=O)(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C15H19N3O4S2/c19-14-13(10-16-15(20)17-14)24(21,22)18-8-2-1-4-11(18)6-7-12-5-3-9-23-12/h3,5,9-11H,1-2,4,6-8H2,(H2,16,17,19,20)
• InChIKey: DWWIDFCAHZAVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}sulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-ylsulfonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}sulfonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.256834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5354753
• LogD (pH = 7.4): 1.5296221
• Log P: 1.5355505
• 摩尔折射率: 90.7318 cm^3
• 极化性: 35.406017 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -4.11
• 极化表面积: 103.1 Å^2
• 可自由旋转的化学键: 4