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

• ChemBase编号: 413974
• 分子式: C27H31FN4O3
• 平均质量: 478.5584432
• 单一同位素质量: 478.23801909
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C2CCCCC2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)C1CCCCC1)c1cccnc1
• InChI: InChI=1S/C27H31FN4O3/c28-23-10-8-19(9-11-23)18-32-25(34)27(30-26(32)35,22-7-4-14-29-17-22)21-12-15-31(16-13-21)24(33)20-5-2-1-3-6-20/h4,7-11,14,17,20-21H,1-3,5-6,12-13,15-16,18H2,(H,30,35)
• InChIKey: IEUDSXCUPFRDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclohexanecarbonylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-cyclohexanecarbonylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(cyclohexylcarbonyl)-4-piperidinyl]-3-(4-fluorobenzyl)-5-(3-pyridinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.311232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.205879
• LogD (pH = 7.4): 3.2618392
• Log P: 3.263149
• 摩尔折射率: 128.68 cm^3
• 极化性: 49.609783 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 2.21
• LOG S: -6.16
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5