3-{1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 317893
• 分子式: C16H17N3O6S
• 平均质量: 379.38768
• 单一同位素质量: 379.08380628
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H17N3O6S/c20-14-13(8-17-16(23)18-14)26(24,25)19-6-2-5-12(9-19)10-3-1-4-11(7-10)15(21)22/h1,3-4,7-8,12H,2,5-6,9H2,(H,21,22)(H2,17,18,20,23)
• InChIKey: WUSBFARJAPRASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-[1-(2,4-dioxo-1,3-dihydropyrimidin-5-ylsulfonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409408
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2087308
• LogD (pH = 7.4): -2.8794856
• Log P: 0.2615587
• 摩尔折射率: 91.8719 cm^3
• 极化性: 35.44553 Å^3
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.41
• LOG S: -3.37
• 极化表面积: 140.4 Å^2
• 可自由旋转的化学键: 3