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

• ChemBase编号: 498693
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)CCn1c(ncc1)CC
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCn1ccnc1CC)C1CCNCC1
• InChI: InChI=1S/C18H29N5O2/c1-3-7-18(14-5-8-19-9-6-14)16(24)23(17(25)21-18)13-12-22-11-10-20-15(22)4-2/h10-11,14,19H,3-9,12-13H2,1-2H3,(H,21,25)
• InChIKey: UYSJLCUDHUSNBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(2-ethylimidazol-1-yl)ethyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• 别名: 3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-5-piperidin-4-yl-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.693864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9939106
• LogD (pH = 7.4): -1.5259018
• Log P: 1.0865568
• 摩尔折射率: 95.5089 cm^3
• 极化性: 37.190914 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.95
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7