5-[(2-chlorophenyl)methyl]-5-{1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 392643
• 分子式: C25H28ClN3O4
• 平均质量: 469.96052
• 单一同位素质量: 469.17683407
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCN(C(=O)CCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1Cl
• InChI: InChI=1S/C25H28ClN3O4/c1-33-20-9-6-17(7-10-20)8-11-22(30)29-14-12-19(13-15-29)25(23(31)27-24(32)28-25)16-18-4-2-3-5-21(18)26/h2-7,9-10,19H,8,11-16H2,1H3,(H2,27,28,31,32)
• InChIKey: YTFXYBLKSGJWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-5-{1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-5-{1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-5-{1-[3-(4-methoxyphenyl)propanoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.890661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2903936
• LogD (pH = 7.4): 3.2890263
• Log P: 3.2904112
• 摩尔折射率: 125.2549 cm^3
• 极化性: 48.603455 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -4.79
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6