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

• ChemBase编号: 662295
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)C1Cc2c(C1)cccc2)C1CCNCC1
• InChI: InChI=1S/C20H27N3O2/c1-2-9-20(16-7-10-21-11-8-16)18(24)23(19(25)22-20)17-12-14-5-3-4-6-15(14)13-17/h3-6,16-17,21H,2,7-13H2,1H3,(H,22,25)
• InChIKey: SEINTPBAYJTZGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.767462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6187041
• LogD (pH = 7.4): 0.0512207
• Log P: 2.4816723
• 摩尔折射率: 96.8482 cm^3
• 极化性: 37.86313 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: 3.24
• LOG S: -4.46
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4