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

• ChemBase编号: 780092
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C25H29N3O2/c29-23-25(21-11-14-26-15-12-21,13-10-18-6-2-1-3-7-18)27-24(30)28(23)22-16-19-8-4-5-9-20(19)17-22/h1-9,21-22,26H,10-17H2,(H,27,30)
• InChIKey: SZUQTRCPEJNGLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.746133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51509964
• LogD (pH = 7.4): 1.1850221
• Log P: 3.613139
• 摩尔折射率: 116.9432 cm^3
• 极化性: 45.621376 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.29
• LOG S: -5.8
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5