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

• ChemBase编号: 390784
• 分子式: C24H26ClN3O4
• 平均质量: 455.93394
• 单一同位素质量: 455.16118401
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCN(C(=O)Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1Cl
• InChI: InChI=1S/C24H26ClN3O4/c1-32-20-9-5-3-6-16(20)14-21(29)28-12-10-18(11-13-28)24(22(30)26-23(31)27-24)15-17-7-2-4-8-19(17)25/h2-9,18H,10-15H2,1H3,(H2,26,27,30,31)
• InChIKey: IRVCXIUZCJBRRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.868666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.845824
• LogD (pH = 7.4): 2.8443859
• Log P: 2.8458426
• 摩尔折射率: 120.6539 cm^3
• 极化性: 46.76725 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.67
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5