5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 381886
• 分子式: C25H34F2N4O3
• 平均质量: 476.5592664
• 单一同位素质量: 476.25989741
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(cc(cc2)F)F)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C25H34F2N4O3/c1-3-11-25(23(33)31(24(34)28-25)15-10-19-5-4-12-29(19)2)17-8-13-30(14-9-17)22(32)20-7-6-18(26)16-21(20)27/h6-7,16-17,19H,3-5,8-15H2,1-2H3,(H,28,34)
• InChIKey: BXMVXTMLORVNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(2,4-difluorobenzoyl)-4-piperidinyl]-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.8730345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4093985
• LogD (pH = 7.4): 1.1912781
• Log P: 2.686191
• 摩尔折射率: 125.2657 cm^3
• 极化性: 47.49002 Å^3
• 极化表面积: 72.96 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: 2.37
• LOG S: -5.25
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5