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

• ChemBase编号: 358505
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCNCC1)CCO
• Canonical SMILES: OCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCNCC1
• InChI: InChI=1S/C18H25N3O4/c1-25-15-4-2-3-13(11-15)12-18(14-5-7-19-8-6-14)16(23)21(9-10-22)17(24)20-18/h2-4,11,14,19,22H,5-10,12H2,1H3,(H,20,24)
• InChIKey: VZCYKFFKGMRSKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.410047
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.890024
• LogD (pH = 7.4): -2.220008
• Log P: 0.1257141
• 摩尔折射率: 92.7503 cm^3
• 极化性: 36.23867 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.45
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6