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

• ChemBase编号: 401795
• 分子式: C24H36FN3O2
• 平均质量: 417.5599432
• 单一同位素质量: 417.27915563
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(CC(C)(C)C)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C24H36FN3O2/c1-17(2)15-28-21(29)24(26-22(28)30,14-18-7-6-8-20(25)13-18)19-9-11-27(12-10-19)16-23(3,4)5/h6-8,13,17,19H,9-12,14-16H2,1-5H3,(H,26,30)
• InChIKey: UTDNYQPBRSRIPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.239552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2278986
• LogD (pH = 7.4): 2.6199512
• Log P: 4.454829
• 摩尔折射率: 117.3924 cm^3
• 极化性: 45.616592 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.74
• LOG S: -4.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6