5-[(2-chlorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 752980
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCNCC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1Cl)C1CCNCC1
• InChI: InChI=1S/C15H18ClN3O2/c16-12-4-2-1-3-10(12)9-15(11-5-7-17-8-6-11)13(20)18-14(21)19-15/h1-4,11,17H,5-9H2,(H2,18,19,20,21)
• InChIKey: CZXNDPRIDOYTKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.638184
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6616497
• LogD (pH = 7.4): -0.9890787
• Log P: 0.87443346
• 摩尔折射率: 79.9029 cm^3
• 极化性: 31.286676 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.08
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3