3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 336148
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(cc2)CC)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H33N3O2/c1-3-19-8-10-20(11-9-19)18-29-14-12-23(13-15-29)27(2)25(31)30(26(32)28-27)24-16-21-6-4-5-7-22(21)17-24/h4-11,23-24H,3,12-18H2,1-2H3,(H,28,32)
• InChIKey: SCYRNKUOGTYDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(4-ethylbenzyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.759731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6222826
• LogD (pH = 7.4): 3.3023372
• Log P: 4.7008376
• 摩尔折射率: 127.2727 cm^3
• 极化性: 49.2274 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 4.58
• LOG S: -6.55
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4