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

• ChemBase编号: 329379
• 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)c2cc(cc(c2)F)F)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C25H34F2N4O3/c1-3-9-25(23(33)31(24(34)28-25)13-8-21-5-4-10-29(21)2)18-6-11-30(12-7-18)22(32)17-14-19(26)16-20(27)15-17/h14-16,18,21H,3-13H2,1-2H3,(H,28,34)
• InChIKey: RDWFJTRRQXOEEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.929595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4094009
• LogD (pH = 7.4): 1.1913034
• Log P: 2.6930094
• 摩尔折射率: 125.2657 cm^3
• 极化性: 47.4893 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: -6.02
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5