5-[(2-fluorophenyl)methyl]-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 484005
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(Cc2c(OCC=C)cccc2)CC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1F
• InChI: InChI=1S/C25H28FN3O3/c1-2-15-32-22-10-6-4-8-19(22)17-29-13-11-20(12-14-29)25(23(30)27-24(31)28-25)16-18-7-3-5-9-21(18)26/h2-10,20H,1,11-17H2,(H2,27,28,30,31)
• InChIKey: VLPIKHUCJMVGEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.647927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1117433
• LogD (pH = 7.4): 2.880791
• Log P: 3.6048481
• 摩尔折射率: 120.8477 cm^3
• 极化性: 46.44025 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.03
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8