3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 372423
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(cc2)OC)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H29N3O4/c1-26(20-11-13-28(14-12-20)23(30)17-7-9-22(33-2)10-8-17)24(31)29(25(32)27-26)21-15-18-5-3-4-6-19(18)16-21/h3-10,20-21H,11-16H2,1-2H3,(H,27,32)
• InChIKey: WFHFADOFTLFBND-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-methoxybenzoyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(4-methoxybenzoyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.377094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9417713
• LogD (pH = 7.4): 2.9417267
• Log P: 2.941772
• 摩尔折射率: 124.4228 cm^3
• 极化性: 47.609756 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.53
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3