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

• ChemBase编号: 344207
• 分子式: C24H34F2N4O3
• 平均质量: 464.5485664
• 单一同位素质量: 464.25989741
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(F)cccc2F)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)c1c(F)cccc1F)C
• InChI: InChI=1S/C24H34F2N4O3/c1-16(2)8-11-24(22(32)30(23(33)27-24)15-14-28(3)4)17-9-12-29(13-10-17)21(31)20-18(25)6-5-7-19(20)26/h5-7,16-17H,8-15H2,1-4H3,(H,27,33)
• InChIKey: UDQJBUSXQSFITO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.459844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09559128
• LogD (pH = 7.4): 1.8422489
• Log P: 2.8492653
• 摩尔折射率: 122.3387 cm^3
• 极化性: 46.37589 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: 2.14
• LOG S: -5.26
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6