3-[(4-methoxypyridin-2-yl)methyl]-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 762469
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C23H28N4O3/c1-30-20-10-14-25-19(15-20)16-27-21(28)23(26-22(27)29,18-8-12-24-13-9-18)11-7-17-5-3-2-4-6-17/h2-6,10,14-15,18,24H,7-9,11-13,16H2,1H3,(H,26,29)
• InChIKey: DEFSCPKHRCVGQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.348215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4677902
• LogD (pH = 7.4): -0.5026969
• Log P: 1.8302095
• 摩尔折射率: 112.9925 cm^3
• 极化性: 44.28264 Å^3
• 极化表面积: 83.56 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: 2.59
• LOG S: -4.39
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7