3-[2-(dimethylamino)ethyl]-5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 466914
• 分子式: C28H35FN4O3
• 平均质量: 494.6009032
• 单一同位素质量: 494.26931922
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2cc(cc(c2)C)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C28H35FN4O3/c1-19-14-20(2)16-22(15-19)25(34)32-10-8-23(9-11-32)28(18-21-6-5-7-24(29)17-21)26(35)33(27(36)30-28)13-12-31(3)4/h5-7,14-17,23H,8-13,18H2,1-4H3,(H,30,36)
• InChIKey: FEDBUOMGTGWKAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.795807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.937369
• LogD (pH = 7.4): 2.6843348
• Log P: 3.8311691
• 摩尔折射率: 138.5491 cm^3
• 极化性: 52.38029 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.92
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6