3-[2-(2-ethoxyphenoxy)ethyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 524796
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)CCOc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1OCCN1C(=O)NC(C1=O)(C)C1CCNCC1
• InChI: InChI=1S/C19H27N3O4/c1-3-25-15-6-4-5-7-16(15)26-13-12-22-17(23)19(2,21-18(22)24)14-8-10-20-11-9-14/h4-7,14,20H,3,8-13H2,1-2H3,(H,21,24)
• InChIKey: OMYUDAJWTQHSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-ethoxyphenoxy)ethyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(2-ethoxyphenoxy)ethyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-[2-(2-ethoxyphenoxy)ethyl]-5-methyl-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.383885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8553917
• LogD (pH = 7.4): -1.1853935
• Log P: 1.1523521
• 摩尔折射率: 97.1398 cm^3
• 极化性: 38.13277 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.65
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7