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

• ChemBase编号: 537421
• 分子式: C28H32FN3O4
• 平均质量: 493.5697832
• 单一同位素质量: 493.23768474
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(cc(c2)C)C)CC1)Cc1ccc(F)cc1)C1CCOC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1COCC1)C1CCN(CC1)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C28H32FN3O4/c1-18-13-19(2)15-21(14-18)25(33)31-10-7-22(8-11-31)28(16-20-3-5-23(29)6-4-20)26(34)32(27(35)30-28)24-9-12-36-17-24/h3-6,13-15,22,24H,7-12,16-17H2,1-2H3,(H,30,35)
• InChIKey: KKEMUSQRXVJNMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.638086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7137475
• LogD (pH = 7.4): 3.713503
• Log P: 3.7137508
• 摩尔折射率: 134.1401 cm^3
• 极化性: 50.846664 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -6.33
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5