5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 585854
• 分子式: C26H27FN4O3
• 平均质量: 462.5159832
• 单一同位素质量: 462.20671896
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C2=CCCC2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)C1=CCCC1)c1cccnc1
• InChI: InChI=1S/C26H27FN4O3/c27-22-9-7-18(8-10-22)17-31-24(33)26(29-25(31)34,21-6-3-13-28-16-21)20-11-14-30(15-12-20)23(32)19-4-1-2-5-19/h3-4,6-10,13,16,20H,1-2,5,11-12,14-15,17H2,(H,29,34)
• InChIKey: VTWRXHUVVHVNSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-3-(4-fluorobenzyl)-5-(3-pyridinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.306024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6116974
• LogD (pH = 7.4): 2.667652
• Log P: 2.668968
• 摩尔折射率: 124.9549 cm^3
• 极化性: 47.52895 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: 2.47
• LOG S: -6.46
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5