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

• ChemBase编号: 391719
• 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)c2c(c(ccc2)C)C)CC1)Cc1ccc(F)cc1)C1CCOC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1COCC1)C1CCN(CC1)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C28H32FN3O4/c1-18-4-3-5-24(19(18)2)25(33)31-13-10-21(11-14-31)28(16-20-6-8-22(29)9-7-20)26(34)32(27(35)30-28)23-12-15-36-17-23/h3-9,21,23H,10-17H2,1-2H3,(H,30,35)
• InChIKey: MLQVKPYRKOMSGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.734942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7137482
• LogD (pH = 7.4): 3.7135525
• Log P: 3.7137508
• 摩尔折射率: 134.1401 cm^3
• 极化性: 50.847416 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: 2.07
• LOG S: -6.02
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5