3-[(2,3-dimethoxyphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 375310
• 分子式: C25H28FN3O5
• 平均质量: 469.5053232
• 单一同位素质量: 469.20129923
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(cc2)F)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C25H28FN3O5/c1-25(18-11-13-28(14-12-18)22(30)16-7-9-19(26)10-8-16)23(31)29(24(32)27-25)15-17-5-4-6-20(33-2)21(17)34-3/h4-10,18H,11-15H2,1-3H3,(H,27,32)
• InChIKey: WOPDHRQNRAGWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-[1-(4-fluorobenzoyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.079528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5384846
• LogD (pH = 7.4): 2.5383961
• Log P: 2.538486
• 摩尔折射率: 123.3676 cm^3
• 极化性: 46.90739 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.91
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4