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

• ChemBase编号: 677324
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)C1CCCC1
• Canonical SMILES: O=C1N(C2CCCC2)C(=O)NC1(Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H27N3O2/c24-18-20(16-10-12-21-13-11-16,14-15-6-2-1-3-7-15)22-19(25)23(18)17-8-4-5-9-17/h1-3,6-7,16-17,21H,4-5,8-14H2,(H,22,25)
• InChIKey: SGWCLDXLZPSXMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.713406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6875553
• LogD (pH = 7.4): -0.017610133
• Log P: 2.4034917
• 摩尔折射率: 96.408 cm^3
• 极化性: 37.865993 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: 3.05
• LOG S: -4.29
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4