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

• ChemBase编号: 575434
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)Cc1cccnc1)C1CCNCC1
• InChI: InChI=1S/C21H23FN4O2/c22-18-5-3-15(4-6-18)12-21(17-7-10-23-11-8-17)19(27)26(20(28)25-21)14-16-2-1-9-24-13-16/h1-6,9,13,17,23H,7-8,10-12,14H2,(H,25,28)
• InChIKey: WEBLEYGFSGBNOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.804659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4644321
• LogD (pH = 7.4): -0.7231583
• Log P: 1.3956636
• 摩尔折射率: 102.6669 cm^3
• 极化性: 39.59811 Å^3
• 极化表面积: 74.33 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: 1.94
• LOG S: -2.35
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5