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

• ChemBase编号: 511536
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)CCC(OC)(C)C
• Canonical SMILES: COC(CCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCNCC1)(C)C
• InChI: InChI=1S/C21H30FN3O3/c1-20(2,28-3)10-13-25-18(26)21(24-19(25)27,16-8-11-23-12-9-16)14-15-4-6-17(22)7-5-15/h4-7,16,23H,8-14H2,1-3H3,(H,24,27)
• InChIKey: LLUNQMGACOMYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-3-(3-methoxy-3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-3-(3-methoxy-3-methylbutyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-3-(3-methoxy-3-methylbutyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.093719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.189399
• LogD (pH = 7.4): -0.51922965
• Log P: 1.6896384
• 摩尔折射率: 105.1771 cm^3
• 极化性: 40.81718 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.21
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7