5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 418644
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(CC2CC=CCC2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C22H28FN3O2/c23-19-9-5-4-8-17(19)14-22(20(27)24-21(28)25-22)18-10-12-26(13-11-18)15-16-6-2-1-3-7-16/h1-2,4-5,8-9,16,18H,3,6-7,10-15H2,(H2,24,25,27,28)
• InChIKey: WFVMLYSFDBCSOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-5-(2-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.455178
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21535252
• LogD (pH = 7.4): 0.77991474
• Log P: 2.4792497
• 摩尔折射率: 107.4708 cm^3
• 极化性: 40.97212 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.01
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5