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

• ChemBase编号: 424996
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H21N3O3S/c20-14-10-17-16(22)19(14)11-15(21)18-8-2-1-4-12(18)6-7-13-5-3-9-23-13/h3,5,9,12H,1-2,4,6-8,10-11H2,(H,17,22)
• InChIKey: PEBUYYPWQKXNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-oxo-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethyl)imidazolidine-2,4-dione
• 别名: 3-(2-oxo-2-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}ethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.214552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1725659
• LogD (pH = 7.4): 1.1725594
• Log P: 1.1725659
• 摩尔折射率: 86.4677 cm^3
• 极化性: 33.32805 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: 1.55
• LOG S: -2.97
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5