2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]acetamide

• ChemBase编号: 824217
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H20N4O3S/c20-13(10-19-14(21)8-16-15(19)22)17-11-3-5-18(6-4-11)9-12-2-1-7-23-12/h1-2,7,11H,3-6,8-10H2,(H,16,22)(H,17,20)
• InChIKey: WSDVAKKPBXLLSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[1-(2-thienylmethyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.106413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5461411
• LogD (pH = 7.4): -1.7955642
• Log P: -0.66766703
• 摩尔折射率: 85.6999 cm^3
• 极化性: 33.02891 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.36
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5