5-benzyl-5-[1-(2-ethylbutyl)piperidin-4-yl]-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 350863
• 分子式: C28H38N4O2
• 平均质量: 462.62692
• 单一同位素质量: 462.29947648
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CC(CC)CC)Cc1ccccc1)CCc1ncccc1
• Canonical SMILES: CCC(CN1CCC(CC1)C1(Cc2ccccc2)NC(=O)N(C1=O)CCc1ccccn1)CC
• InChI: InChI=1S/C28H38N4O2/c1-3-22(4-2)21-31-17-13-24(14-18-31)28(20-23-10-6-5-7-11-23)26(33)32(27(34)30-28)19-15-25-12-8-9-16-29-25/h5-12,16,22,24H,3-4,13-15,17-21H2,1-2H3,(H,30,34)
• InChIKey: JOPLRQYZEGAYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-[1-(2-ethylbutyl)piperidin-4-yl]-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-[1-(2-ethylbutyl)piperidin-4-yl]-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(2-ethylbutyl)-4-piperidinyl]-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.653241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0256867
• LogD (pH = 7.4): 2.0495985
• Log P: 4.3952775
• 摩尔折射率: 134.8686 cm^3
• 极化性: 52.821365 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.5
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8