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

• ChemBase编号: 492860
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCNCC1)C1CCCC1
• Canonical SMILES: O=C1NC(C(=O)N1C1CCCC1)(Cc1ccccc1Cl)C1CCNCC1
• InChI: InChI=1S/C20H26ClN3O2/c21-17-8-4-1-5-14(17)13-20(15-9-11-22-12-10-15)18(25)24(19(26)23-20)16-6-2-3-7-16/h1,4-5,8,15-16,22H,2-3,6-7,9-13H2,(H,23,26)
• InChIKey: HFGYNMYXBABGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-3-cyclopentyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-3-cyclopentyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-3-cyclopentyl-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.021756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.08348362
• LogD (pH = 7.4): 0.58676
• Log P: 2.7503774
• 摩尔折射率: 101.2128 cm^3
• 极化性: 39.744843 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.64
• LOG S: -5.05
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4