5-benzyl-3-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 587600
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)C
• Canonical SMILES: CN1C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C16H21N3O2/c1-19-14(20)16(18-15(19)21,13-7-9-17-10-8-13)11-12-5-3-2-4-6-12/h2-6,13,17H,7-11H2,1H3,(H,18,21)
• InChIKey: GRMLZSWAEWMJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-3-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-3-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-benzyl-3-methyl-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.687504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.042256
• LogD (pH = 7.4): -1.3722981
• Log P: 1.0420953
• 摩尔折射率: 79.9948 cm^3
• 极化性: 31.230568 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.55
• LOG S: -2.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3