5-[1-(3-chlorobenzoyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 497251
• 分子式: C23H23ClFN3O3
• 平均质量: 443.8984232
• 单一同位素质量: 443.14119751
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(Cl)ccc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H23ClFN3O3/c1-23(21(30)28(22(31)26-23)14-15-5-7-19(25)8-6-15)17-9-11-27(12-10-17)20(29)16-3-2-4-18(24)13-16/h2-8,13,17H,9-12,14H2,1H3,(H,26,31)
• InChIKey: DZBQXHVMZZNATB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.459413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4578683
• LogD (pH = 7.4): 3.4574988
• Log P: 3.457873
• 摩尔折射率: 115.246 cm^3
• 极化性: 43.735657 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.82
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4