5-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 772198
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C24H27N3O2/c28-22-24(20-10-12-25-13-11-20,16-17-6-2-1-3-7-17)26-23(29)27(22)21-14-18-8-4-5-9-19(18)15-21/h1-9,20-21,25H,10-16H2,(H,26,29)
• InChIKey: ORGKEMRVBRQWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.640325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07053336
• LogD (pH = 7.4): 0.74048555
• Log P: 3.1485436
• 摩尔折射率: 112.3422 cm^3
• 极化性: 43.777653 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.87
• LOG S: -5.34
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4