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

• ChemBase编号: 583108
• 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)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCNCC1
• InChI: InChI=1S/C21H23FN4O2/c22-17-6-4-15(5-7-17)13-21(16-8-11-23-12-9-16)19(27)26(20(28)25-21)14-18-3-1-2-10-24-18/h1-7,10,16,23H,8-9,11-14H2,(H,25,28)
• InChIKey: WZBDRYWFBLYORR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.803226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3283126
• LogD (pH = 7.4): -0.6409008
• Log P: 1.4766862
• 摩尔折射率: 102.1447 cm^3
• 极化性: 39.598953 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