3-[(4-fluorophenyl)methyl]-5-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 352015
• 分子式: C27H26F2N4O2
• 平均质量: 476.5177464
• 单一同位素质量: 476.20238253
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(Cc2c(F)cccc2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)Cc1ccccc1F)c1cccnc1
• InChI: InChI=1S/C27H26F2N4O2/c28-23-9-7-19(8-10-23)17-33-25(34)27(31-26(33)35,22-5-3-13-30-16-22)21-11-14-32(15-12-21)18-20-4-1-2-6-24(20)29/h1-10,13,16,21H,11-12,14-15,17-18H2,(H,31,35)
• InChIKey: JQQBZTMADTYYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-[1-(2-fluorobenzyl)-4-piperidinyl]-5-(3-pyridinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.791619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4615211
• LogD (pH = 7.4): 3.2282877
• Log P: 3.6949706
• 摩尔折射率: 128.0356 cm^3
• 极化性: 48.8467 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.84
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6