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

• ChemBase编号: 545790
• 分子式: C24H26FN3O4
• 平均质量: 439.4793432
• 单一同位素质量: 439.19073455
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(OC)cccc2)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H26FN3O4/c1-24(22(30)28(23(31)26-24)15-16-7-9-18(25)10-8-16)17-11-13-27(14-12-17)21(29)19-5-3-4-6-20(19)32-2/h3-10,17H,11-15H2,1-2H3,(H,26,31)
• InChIKey: MOYLDTGMVJZIQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.631491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6961539
• LogD (pH = 7.4): 2.6959054
• Log P: 2.6961572
• 摩尔折射率: 116.9044 cm^3
• 极化性: 44.364315 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: 2.58
• LOG S: -6.44
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4