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

• ChemBase编号: 340327
• 分子式: C27H30ClN3O4
• 平均质量: 495.9978
• 单一同位素质量: 495.19248414
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)c2ccc(C=C)cc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C27H30ClN3O4/c1-3-19-8-10-20(11-9-19)24(32)30-14-12-22(13-15-30)27(18-21-6-4-5-7-23(21)28)25(33)31(16-17-35-2)26(34)29-27/h3-11,22H,1,12-18H2,2H3,(H,29,34)
• InChIKey: TYRDFDKUNIMDMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.711343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9367483
• LogD (pH = 7.4): 3.9365416
• Log P: 3.9367511
• 摩尔折射率: 135.7658 cm^3
• 极化性: 51.905 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: 2.42
• LOG S: -6.02
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7