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

• ChemBase编号: 523941
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H23N3O3S/c1-13-11-20(18(24)19-17(13)23)12-16(22)21-9-3-2-5-14(21)7-8-15-6-4-10-25-15/h4,6,10-11,14H,2-3,5,7-9,12H2,1H3,(H,19,23,24)
• InChIKey: SSPKODRENWABMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1630323
• LogD (pH = 7.4): 2.1619723
• Log P: 2.163046
• 摩尔折射率: 95.748 cm^3
• 极化性: 36.741276 Å^3
• 极化表面积: 69.72 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: 2.4
• LOG S: -3.88
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 5