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

• ChemBase编号: 423312
• 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)c2c(c(F)ccc2)F)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1cccc(c1F)F)C
• InChI: InChI=1S/C27H32F2N4O3/c1-31(2)17-18-33-25(35)27(30-26(33)36,14-11-19-7-4-3-5-8-19)20-12-15-32(16-13-20)24(34)21-9-6-10-22(28)23(21)29/h3-10,20H,11-18H2,1-2H3,(H,30,36)
• InChIKey: UAPPMIWOMPLRPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.689357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49779925
• LogD (pH = 7.4): 2.244697
• Log P: 3.3915968
• 摩尔折射率: 133.2841 cm^3
• 极化性: 50.402363 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: 2.03
• LOG S: -5.96
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7