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

• ChemBase编号: 316787
• 分子式: C25H28F2N4O3
• 平均质量: 470.5116264
• 单一同位素质量: 470.21294722
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(cc(cc2)F)F)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C25H28F2N4O3/c1-2-11-25(23(33)31(24(34)29-25)15-10-19-5-3-4-12-28-19)17-8-13-30(14-9-17)22(32)20-7-6-18(26)16-21(20)27/h3-7,12,16-17H,2,8-11,13-15H2,1H3,(H,29,34)
• InChIKey: DKQRJTCBCBREPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0205002
• LogD (pH = 7.4): 3.0635705
• Log P: 3.0644336
• 摩尔折射率: 121.8029 cm^3
• 极化性: 46.18529 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -7.17
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5