3-cycloheptyl-5-[(2-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 557505
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(F)cccc1)C1CCNCC1)C1CCCCCC1
• Canonical SMILES: O=C1NC(C(=O)N1C1CCCCCC1)(Cc1ccccc1F)C1CCNCC1
• InChI: InChI=1S/C22H30FN3O2/c23-19-10-6-5-7-16(19)15-22(17-11-13-24-14-12-17)20(27)26(21(28)25-22)18-8-3-1-2-4-9-18/h5-7,10,17-18,24H,1-4,8-9,11-15H2,(H,25,28)
• InChIKey: YXDVHHSFUHVORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cycloheptyl-5-[(2-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-cycloheptyl-5-[(2-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-cycloheptyl-5-(2-fluorobenzyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.115322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3443029
• LogD (pH = 7.4): 1.0144573
• Log P: 3.2351518
• 摩尔折射率: 105.8264 cm^3
• 极化性: 41.216675 Å^3
• 极化表面积: 61.44 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: 4.23
• LOG S: -5.64
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4