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

• ChemBase编号: 642009
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)C1CCOCC1
• Canonical SMILES: O=C1NC(C(=O)N1C1CCOCC1)(Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H27N3O3/c24-18-20(16-6-10-21-11-7-16,14-15-4-2-1-3-5-15)22-19(25)23(18)17-8-12-26-13-9-17/h1-5,16-17,21H,6-14H2,(H,22,25)
• InChIKey: ROAKBCIYZMECBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.610666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0810695
• LogD (pH = 7.4): -1.4111079
• Log P: 0.9897101
• 摩尔折射率: 98.4703 cm^3
• 极化性: 38.566185 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: 1.72
• LOG S: -3.27
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4