3-(2-methoxyethyl)-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 682443
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H27N3O3/c1-25-14-13-22-17(23)19(21-18(22)24,16-8-11-20-12-9-16)10-7-15-5-3-2-4-6-15/h2-6,16,20H,7-14H2,1H3,(H,21,24)
• InChIKey: CYCDXAPDVLYENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-methoxyethyl)-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(2-methoxyethyl)-5-(2-phenylethyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.742378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6446652
• LogD (pH = 7.4): -0.974737
• Log P: 1.4515858
• 摩尔折射率: 95.6393 cm^3
• 极化性: 37.451965 Å^3
• 极化表面积: 70.67 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: 1.98
• LOG S: -3.41
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7