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

• ChemBase编号: 604317
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(F)cccc1)C1CCNCC1)Cc1nccnc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cnccn1)(Cc1ccccc1F)C1CCNCC1
• InChI: InChI=1S/C20H22FN5O2/c21-17-4-2-1-3-14(17)11-20(15-5-7-22-8-6-15)18(27)26(19(28)25-20)13-16-12-23-9-10-24-16/h1-4,9-10,12,15,22H,5-8,11,13H2,(H,25,28)
• InChIKey: FXMCLGSGUVELSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.650074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5288632
• LogD (pH = 7.4): -1.8578694
• Log P: 0.19993767
• 摩尔折射率: 99.9878 cm^3
• 极化性: 38.732655 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.8
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5