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

• ChemBase编号: 463113
• 分子式: C25H34ClN3O4
• 平均质量: 476.00816
• 单一同位素质量: 475.22378426
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)C2CCCCC2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C25H34ClN3O4/c1-33-16-15-29-23(31)25(27-24(29)32,17-19-9-5-6-10-21(19)26)20-11-13-28(14-12-20)22(30)18-7-3-2-4-8-18/h5-6,9-10,18,20H,2-4,7-8,11-17H2,1H3,(H,27,32)
• InChIKey: XWMSAYUCLFNPBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.903447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4593737
• LogD (pH = 7.4): 3.459242
• Log P: 3.4593768
• 摩尔折射率: 126.6112 cm^3
• 极化性: 49.360245 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.91
• LOG S: -4.94
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6