5-[(2-methylphenyl)methyl]-3-(oxan-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 363513
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCNCC1)C1CCOCC1
• Canonical SMILES: O=C1NC(C(=O)N1C1CCOCC1)(Cc1ccccc1C)C1CCNCC1
• InChI: InChI=1S/C21H29N3O3/c1-15-4-2-3-5-16(15)14-21(17-6-10-22-11-7-17)19(25)24(20(26)23-21)18-8-12-27-13-9-18/h2-5,17-18,22H,6-14H2,1H3,(H,23,26)
• InChIKey: KHLCLTYPARWVNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methylphenyl)methyl]-3-(oxan-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-methylphenyl)methyl]-3-(oxan-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(2-methylbenzyl)-5-piperidin-4-yl-3-(tetrahydro-2H-pyran-4-yl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.664868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5676492
• LogD (pH = 7.4): -0.89769924
• Log P: 1.5148865
• 摩尔折射率: 103.5115 cm^3
• 极化性: 40.328846 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.77
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4