6-{1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 738192
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)N1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C14H17N3O3S2/c1-10-6-14(21-8-10)22(19,20)17-4-2-11(3-5-17)12-7-13(18)16-9-15-12/h6-9,11H,2-5H2,1H3,(H,15,16,18)
• InChIKey: LRESHFSKLDVQGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(4-methylthiophen-2-ylsulfonyl)piperidin-4-yl]-3H-pyrimidin-4-one
• 别名: 6-{1-[(4-methyl-2-thienyl)sulfonyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.4296665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0711545
• LogD (pH = 7.4): 1.0676324
• Log P: 1.0712075
• 摩尔折射率: 85.5269 cm^3
• 极化性: 32.952507 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.3
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 2