5-[(2-fluorophenyl)methyl]-5-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 488079
• 分子式: C25H30FN3O5
• 平均质量: 471.5212032
• 单一同位素质量: 471.2169493
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(Cc2cc(c(c(c2)OC)OC)OC)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)C2(NC(=O)NC2=O)Cc2ccccc2F)cc(c1OC)OC
• InChI: InChI=1S/C25H30FN3O5/c1-32-20-12-16(13-21(33-2)22(20)34-3)15-29-10-8-18(9-11-29)25(23(30)27-24(31)28-25)14-17-6-4-5-7-19(17)26/h4-7,12-13,18H,8-11,14-15H2,1-3H3,(H2,27,28,30,31)
• InChIKey: WKLKQNIETYDPBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluorophenyl)methyl]-5-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-fluorophenyl)methyl]-5-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(2-fluorobenzyl)-5-[1-(3,4,5-trimethoxybenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.608307
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36869615
• LogD (pH = 7.4): 2.112858
• Log P: 2.5957868
• 摩尔折射率: 124.6114 cm^3
• 极化性: 48.088993 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.88
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5