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

• ChemBase编号: 863283
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1c(nc[nH]c1=O)C1CCN(C(=O)CCCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc[nH]c(=O)c1)CCCc1cccs1
• InChI: InChI=1S/C17H21N3O2S/c21-16-11-15(18-12-19-16)13-6-8-20(9-7-13)17(22)5-1-3-14-4-2-10-23-14/h2,4,10-13H,1,3,5-9H2,(H,18,19,21)
• InChIKey: JHEMPGGTXCZUJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.429667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6380314
• LogD (pH = 7.4): 1.634566
• Log P: 1.6381419
• 摩尔折射率: 91.4378 cm^3
• 极化性: 34.389397 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.0
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5