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

• ChemBase编号: 383876
• 分子式: C21H29FN4O2
• 平均质量: 388.4789632
• 单一同位素质量: 388.22745441
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCNCC1
• InChI: InChI=1S/C21H29FN4O2/c1-25-12-8-18(9-13-25)26-19(27)21(24-20(26)28,16-6-10-23-11-7-16)14-15-2-4-17(22)5-3-15/h2-5,16,18,23H,6-14H2,1H3,(H,24,28)
• InChIKey: CIBWJKJYIGHMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-3-(1-methylpiperidin-4-yl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.087913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5377097
• LogD (pH = 7.4): -2.0937495
• Log P: 1.0012698
• 摩尔折射率: 105.6623 cm^3
• 极化性: 40.90931 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.91
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4