5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 444426
• 分子式: C27H32ClN3O4
• 平均质量: 498.01368
• 单一同位素质量: 497.2081342
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)Cc2c(C)cccc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C27H32ClN3O4/c1-19-7-3-4-8-20(19)17-24(32)30-13-11-22(12-14-30)27(18-21-9-5-6-10-23(21)28)25(33)31(15-16-35-2)26(34)29-27/h3-10,22H,11-18H2,1-2H3,(H,29,34)
• InChIKey: AHQDOIWQYFNJFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.781212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6936333
• LogD (pH = 7.4): 3.6934574
• Log P: 3.6936357
• 摩尔折射率: 135.1721 cm^3
• 极化性: 52.21599 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.46
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7