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

• ChemBase编号: 350575
• 分子式: C26H28FN3O4
• 平均质量: 465.5166232
• 单一同位素质量: 465.20638461
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(c(cc2)OC)F)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H28FN3O4/c1-26(24(32)30(25(33)28-26)20-13-16-5-3-4-6-17(16)14-20)19-9-11-29(12-10-19)23(31)18-7-8-22(34-2)21(27)15-18/h3-8,15,19-20H,9-14H2,1-2H3,(H,28,33)
• InChIKey: FRMCVBQJXLEGEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.016049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0844727
• LogD (pH = 7.4): 3.0843701
• Log P: 3.084474
• 摩尔折射率: 124.6392 cm^3
• 极化性: 47.31027 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: 2.39
• LOG S: -6.84
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3