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

• ChemBase编号: 333756
• 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)CCN1CCCC1
• Canonical SMILES: O=C1N(CCN2CCCC2)C(=O)NC1(Cc1ccc(cc1)F)C1CCNCC1
• InChI: InChI=1S/C21H29FN4O2/c22-18-5-3-16(4-6-18)15-21(17-7-9-23-10-8-17)19(27)26(20(28)24-21)14-13-25-11-1-2-12-25/h3-6,17,23H,1-2,7-15H2,(H,24,28)
• InChIKey: UOUNDOMRZWLVJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.098367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.272664
• LogD (pH = 7.4): -1.8383323
• Log P: 1.404144
• 摩尔折射率: 105.7713 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.13
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6