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

• ChemBase编号: 327655
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1C(=O)C(NC1=O)(Cc1cc(OC)ccc1)C1CCNCC1
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)NC1=O)C1CCNCC1
• InChI: InChI=1S/C16H21N3O3/c1-22-13-4-2-3-11(9-13)10-16(12-5-7-17-8-6-12)14(20)18-15(21)19-16/h2-4,9,12,17H,5-8,10H2,1H3,(H2,18,19,20,21)
• InChIKey: XHTUFYMSZXEEPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.424896
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.423488
• LogD (pH = 7.4): -1.752257
• Log P: 0.24993911
• 摩尔折射率: 81.5613 cm^3
• 极化性: 31.921732 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.24
• LOG S: -2.47
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4