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

• ChemBase编号: 473139
• 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)c2cc(c(cc2)C)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C27H32ClN3O4/c1-18-8-9-20(16-19(18)2)24(32)30-12-10-22(11-13-30)27(17-21-6-4-5-7-23(21)28)25(33)31(14-15-35-3)26(34)29-27/h4-9,16,22H,10-15,17H2,1-3H3,(H,29,34)
• InChIKey: PSNDUUWSWPJRSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.711094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2268887
• LogD (pH = 7.4): 4.226682
• Log P: 4.2268915
• 摩尔折射率: 136.1619 cm^3
• 极化性: 51.928577 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: 2.64
• LOG S: -6.24
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6