4-{4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl}imidazolidin-2-one

• ChemBase编号: 448843
• 分子式: C21H22F2N4O2
• 平均质量: 400.4217864
• 单一同位素质量: 400.1710824
• SMILES: C1(C(=O)N2CCN(C(c3ccc(cc3)F)c3ccc(cc3)F)CC2)NC(=O)NC1
• Canonical SMILES: O=C(C1CNC(=O)N1)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C21H22F2N4O2/c22-16-5-1-14(2-6-16)19(15-3-7-17(23)8-4-15)26-9-11-27(12-10-26)20(28)18-13-24-21(29)25-18/h1-8,18-19H,9-13H2,(H2,24,25,29)
• InChIKey: PCOHBGOOTILTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl}imidazolidin-2-one
• IUPAC传统名: 4-{4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl}imidazolidin-2-one
• 别名: 4-({4-[bis(4-fluorophenyl)methyl]-1-piperazinyl}carbonyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.063795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4430411
• LogD (pH = 7.4): 1.8740681
• Log P: 1.8835793
• 摩尔折射率: 103.7908 cm^3
• 极化性: 39.5004 Å^3
• 极化表面积: 64.68 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: 1.35
• LOG S: -3.27
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4