3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 336656
• 分子式: C24H33F3N4O3
• 平均质量: 482.5390296
• 单一同位素质量: 482.2504756
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(c(ccc2F)F)F)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C24H33F3N4O3/c1-15(2)7-10-24(22(33)31(23(34)28-24)14-13-29(3)4)16-8-11-30(12-9-16)21(32)19-17(25)5-6-18(26)20(19)27/h5-6,15-16H,7-14H2,1-4H3,(H,28,34)
• InChIKey: TVFWKNBCLTVRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2,3,6-trifluorobenzoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.155995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23831213
• LogD (pH = 7.4): 1.9844148
• Log P: 2.975304
• 摩尔折射率: 122.5551 cm^3
• 极化性: 46.13296 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.58
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6