5-(1-benzylpiperidin-4-yl)-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 411181
• 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)(C1CCN(Cc2ccccc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-25(21-11-13-27(14-12-21)17-18-7-3-2-4-8-18)23(29)28(24(30)26-25)22-15-19-9-5-6-10-20(19)16-22/h2-10,21-22H,11-17H2,1H3,(H,26,30)
• InChIKey: SYJZHSCGDOCLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzylpiperidin-4-yl)-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-benzylpiperidin-4-yl)-3-(2,3-dihydro-1H-inden-2-yl)-5-methylimidazolidine-2,4-dione
• 别名: 5-(1-benzyl-4-piperidinyl)-3-(2,3-dihydro-1H-inden-2-yl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.748629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6483313
• LogD (pH = 7.4): 2.3195927
• Log P: 3.7428477
• 摩尔折射率: 117.6305 cm^3
• 极化性: 45.61919 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.56
• LOG S: -5.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4