5-methyl-5-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 724963
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCN(CC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-22(20(26)23-21(27)24-22)17-10-12-25(13-11-17)15-16-6-5-9-19(14-16)28-18-7-3-2-4-8-18/h2-9,14,17H,10-13,15H2,1H3,(H2,23,24,26,27)
• InChIKey: HWKJLZXWGOEZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-{1-[(3-phenoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-methyl-5-[1-(3-phenoxybenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.186902
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12369314
• LogD (pH = 7.4): 1.8890053
• Log P: 2.7866814
• 摩尔折射率: 106.6272 cm^3
• 极化性: 41.55308 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -3.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5