5-[(2-chlorophenyl)methyl]-5-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 390295
• 分子式: C26H36ClN3O4
• 平均质量: 490.03474
• 单一同位素质量: 489.23943433
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)CCC2CCCC2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)CCC1CCCC1
• InChI: InChI=1S/C26H36ClN3O4/c1-34-17-16-30-24(32)26(28-25(30)33,18-20-8-4-5-9-22(20)27)21-12-14-29(15-13-21)23(31)11-10-19-6-2-3-7-19/h4-5,8-9,19,21H,2-3,6-7,10-18H2,1H3,(H,28,33)
• InChIKey: XTGLFYUILGVQFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.790102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6479754
• LogD (pH = 7.4): 3.6478033
• Log P: 3.6479783
• 摩尔折射率: 131.1863 cm^3
• 极化性: 51.195084 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.4
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8