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

• ChemBase编号: 335961
• 分子式: C24H32FN3O4
• 平均质量: 445.5269832
• 单一同位素质量: 445.23768474
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)CCC(=O)C)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)CCC(=O)C)C
• InChI: InChI=1S/C24H32FN3O4/c1-16(2)15-28-22(31)24(26-23(28)32,14-18-5-4-6-20(25)13-18)19-9-11-27(12-10-19)21(30)8-7-17(3)29/h4-6,13,16,19H,7-12,14-15H2,1-3H3,(H,26,32)
• InChIKey: PUAMNEBMNVGVNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.856159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3302968
• LogD (pH = 7.4): 2.3301485
• Log P: 2.3302987
• 摩尔折射率: 117.9657 cm^3
• 极化性: 45.43923 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.22
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 7