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

• ChemBase编号: 432729
• 分子式: C27H33FN4O3
• 平均质量: 480.5743232
• 单一同位素质量: 480.25366916
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2c(F)cccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1ccccc1F)C
• InChI: InChI=1S/C27H33FN4O3/c1-30(2)18-19-32-25(34)27(29-26(32)35,15-12-20-8-4-3-5-9-20)21-13-16-31(17-14-21)24(33)22-10-6-7-11-23(22)28/h3-11,21H,12-19H2,1-2H3,(H,29,35)
• InChIKey: MVSWWCFVQQOCKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.005649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3550918
• LogD (pH = 7.4): 2.1021512
• Log P: 3.248895
• 摩尔折射率: 133.0677 cm^3
• 极化性: 50.696667 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: 1.94
• LOG S: -6.03
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7