5-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 407565
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C15H21N5O3/c1-2-19-8-5-16-13(19)10-3-6-20(7-4-10)12(21)9-11-14(22)18-15(23)17-11/h5,8,10-11H,2-4,6-7,9H2,1H3,(H2,17,18,22,23)
• InChIKey: WMMHDMDOSYJHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.626328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7106168
• LogD (pH = 7.4): -1.0614262
• Log P: -1.0280777
• 摩尔折射率: 82.028 cm^3
• 极化性: 31.429234 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.87
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4