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

• ChemBase编号: 358010
• 分子式: C26H25FN4O4
• 平均质量: 476.4995032
• 单一同位素质量: 476.18598352
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2c(cco2)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)c1occc1C)c1cccnc1
• InChI: InChI=1S/C26H25FN4O4/c1-17-10-14-35-22(17)23(32)30-12-8-19(9-13-30)26(20-3-2-11-28-15-20)24(33)31(25(34)29-26)16-18-4-6-21(27)7-5-18/h2-7,10-11,14-15,19H,8-9,12-13,16H2,1H3,(H,29,34)
• InChIKey: IAHWCZGPDHLNQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.939231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5202105
• LogD (pH = 7.4): 2.575466
• Log P: 2.5774891
• 摩尔折射率: 125.5804 cm^3
• 极化性: 47.353798 Å^3
• 极化表面积: 95.75 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: 1
• Log P: 1.67
• LOG S: -6.39
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5