5-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-4-yl}-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 344832
• 分子式: C25H29ClFN3O4
• 平均质量: 489.9668632
• 单一同位素质量: 489.18306232
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(cc(c(c2)OC)OC)Cl)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)C2(C)NC(=O)N(C2=O)Cc2ccc(cc2)F)c(cc1OC)Cl
• InChI: InChI=1S/C25H29ClFN3O4/c1-25(23(31)30(24(32)28-25)14-16-4-6-19(27)7-5-16)18-8-10-29(11-9-18)15-17-12-21(33-2)22(34-3)13-20(17)26/h4-7,12-13,18H,8-11,14-15H2,1-3H3,(H,28,32)
• InChIKey: HPAGWELKMLMURN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.167817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8051125
• LogD (pH = 7.4): 3.4370189
• Log P: 3.785935
• 摩尔折射率: 127.8433 cm^3
• 极化性: 49.288452 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.49
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5