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

• ChemBase编号: 508475
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(C)cccc1)C1CCNCC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1C)C1CCNCC1
• InChI: InChI=1S/C16H21N3O2/c1-11-4-2-3-5-12(11)10-16(13-6-8-17-9-7-13)14(20)18-15(21)19-16/h2-5,13,17H,6-10H2,1H3,(H2,18,19,20,21)
• InChIKey: AXQQNEBOYBBPBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.427628
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7524002
• LogD (pH = 7.4): -1.0812224
• Log P: 0.92658126
• 摩尔折射率: 80.1393 cm^3
• 极化性: 31.154074 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: 1.78
• LOG S: -2.82
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3