5-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 553483
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(F)cccc1)C1CCNCC1)CC1CCOCC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CCOCC1)(Cc1ccccc1F)C1CCNCC1
• InChI: InChI=1S/C21H28FN3O3/c22-18-4-2-1-3-16(18)13-21(17-5-9-23-10-6-17)19(26)25(20(27)24-21)14-15-7-11-28-12-8-15/h1-4,15,17,23H,5-14H2,(H,24,27)
• InChIKey: INNQOBJBUWRADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(2-fluorobenzyl)-5-piperidin-4-yl-3-(tetrahydro-2H-pyran-4-ylmethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.023323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4777426
• LogD (pH = 7.4): -0.80751216
• Log P: 1.3576564
• 摩尔折射率: 103.5047 cm^3
• 极化性: 40.099022 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.04
• LOG S: -3.78
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5