3-(cyclopropylmethyl)-5-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 358358
• 分子式: C26H26F3N3O3
• 平均质量: 485.4981496
• 单一同位素质量: 485.19262637
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(ccc(c2)F)F)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C26H26F3N3O3/c27-19-5-3-16(4-6-19)14-26(24(34)32(25(35)30-26)15-17-1-2-17)18-9-11-31(12-10-18)23(33)21-13-20(28)7-8-22(21)29/h3-8,13,17-18H,1-2,9-12,14-15H2,(H,30,35)
• InChIKey: YPVGTLKYCGUGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(cyclopropylmethyl)-5-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-(cyclopropylmethyl)-5-[1-(2,5-difluorobenzoyl)-4-piperidinyl]-5-(4-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.922931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8516467
• LogD (pH = 7.4): 3.8503768
• Log P: 3.8516629
• 摩尔折射率: 122.8224 cm^3
• 极化性: 46.082596 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -6.5
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6