2-{4-[(2-chlorophenyl)methyl]-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl}-N-cyclopropylacetamide

• ChemBase编号: 855029
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCNCC1)CC(=O)NC1CC1
• Canonical SMILES: O=C(CN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCNCC1)NC1CC1
• InChI: InChI=1S/C20H25ClN4O3/c21-16-4-2-1-3-13(16)11-20(14-7-9-22-10-8-14)18(27)25(19(28)24-20)12-17(26)23-15-5-6-15/h1-4,14-15,22H,5-12H2,(H,23,26)(H,24,28)
• InChIKey: FDPDWCRSQAFNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chlorophenyl)methyl]-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl}-N-cyclopropylacetamide
• IUPAC传统名: 2-{4-[(2-chlorophenyl)methyl]-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl}-N-cyclopropylacetamide
• 别名: 2-[4-(2-chlorobenzyl)-2,5-dioxo-4-piperidin-4-ylimidazolidin-1-yl]-N-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 10.895659
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.077892
• LogD (pH = 7.4): -1.4075139
• Log P: 0.7345891
• 摩尔折射率: 104.8143 cm^3
• 极化性: 40.999435 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.56
• LOG S: -3.48
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6