5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 547956
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1)CCC
• Canonical SMILES: CCCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H22N6O3/c1-2-7-18(16(26)19-17(27)20-18)12-5-8-24(9-6-12)15(25)11-3-4-13-14(10-11)22-23-21-13/h3-4,10,12H,2,5-9H2,1H3,(H,21,22,23)(H2,19,20,26,27)
• InChIKey: SLKPUMGRLVIULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.202592
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.057264
• LogD (pH = 7.4): 0.996129
• Log P: 1.0581048
• 摩尔折射率: 97.8406 cm^3
• 极化性: 37.864258 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.55
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 4