5-(2-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 844850
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H20FN3O3/c18-13-4-2-1-3-12(13)9-11-5-7-21(8-6-11)15(22)10-14-16(23)20-17(24)19-14/h1-4,11,14H,5-10H2,(H2,19,20,23,24)
• InChIKey: LZZHOWRRRQWLSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 5-{2-[4-(2-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.629175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.97556925
• LogD (pH = 7.4): 0.97307575
• Log P: 0.9756012
• 摩尔折射率: 84.794 cm^3
• 极化性: 32.439064 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.69
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4