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

• ChemBase编号: 527549
• 分子式: C27H27FN4O4
• 平均质量: 490.5260832
• 单一同位素质量: 490.20163358
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2c(oc(c2)C)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)c1cc(oc1C)C)c1cccnc1
• InChI: InChI=1S/C27H27FN4O4/c1-17-14-23(18(2)36-17)24(33)31-12-9-20(10-13-31)27(21-4-3-11-29-15-21)25(34)32(26(35)30-27)16-19-5-7-22(28)8-6-19/h3-8,11,14-15,20H,9-10,12-13,16H2,1-2H3,(H,30,35)
• InChIKey: KSCVDTWNIKDLAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.915318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4859097
• LogD (pH = 7.4): 2.541096
• Log P: 2.5431893
• 摩尔折射率: 130.9611 cm^3
• 极化性: 49.11077 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: 2.17
• LOG S: -6.66
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5