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

• ChemBase编号: 335152
• 分子式: C27H32F2N4O3
• 平均质量: 498.5647864
• 单一同位素质量: 498.24424734
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2cc(c(cc2)F)F)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C27H32F2N4O3/c1-31(2)16-17-33-25(35)27(30-26(33)36,13-10-19-6-4-3-5-7-19)21-11-14-32(15-12-21)24(34)20-8-9-22(28)23(29)18-20/h3-9,18,21H,10-17H2,1-2H3,(H,30,36)
• InChIKey: FSGANHHLBCASES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.03
• LOG S: -6.05
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 133.2841 cm^3
• 极化性: 50.400208 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.105015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49779254
• LogD (pH = 7.4): 2.2448852
• Log P: 3.3915968