5-benzyl-5-[1-(furan-3-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 607879
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cocc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C20H23N3O3/c24-18-20(22-19(25)21-18,12-15-4-2-1-3-5-15)17-6-9-23(10-7-17)13-16-8-11-26-14-16/h1-5,8,11,14,17H,6-7,9-10,12-13H2,(H2,21,22,24,25)
• InChIKey: CZACRIRBUMFWBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-[1-(furan-3-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-[1-(furan-3-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(3-furylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.168885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.39698896
• LogD (pH = 7.4): 1.3752866
• Log P: 2.2029536
• 摩尔折射率: 97.5188 cm^3
• 极化性: 37.69203 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.47
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5