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

• ChemBase编号: 567095
• 分子式: C25H28FN3O2
• 平均质量: 421.5071232
• 单一同位素质量: 421.21655537
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C2Cc3c(C2)cccc3)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C1N(Cc2ccc(cc2)F)C(=O)NC1(C)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H28FN3O2/c1-25(23(30)29(24(31)27-25)16-17-6-8-21(26)9-7-17)20-10-12-28(13-11-20)22-14-18-4-2-3-5-19(18)15-22/h2-9,20,22H,10-16H2,1H3,(H,27,31)
• InChIKey: KLVWYVAOUAIVIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0995865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.539468
• LogD (pH = 7.4): 1.9254766
• Log P: 3.7566538
• 摩尔折射率: 117.8469 cm^3
• 极化性: 45.117313 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: 3.66
• LOG S: -6.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4