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

• ChemBase编号: 856511
• 分子式: C28H34FN5O4
• 平均质量: 523.5990632
• 单一同位素质量: 523.25948281
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C28H34FN5O4/c29-23-8-1-2-9-25(23)33-13-11-32(12-14-33)17-20-5-3-7-22(15-20)38-19-21-6-4-10-34(18-21)26(35)16-24-27(36)31-28(37)30-24/h1-3,5,7-9,15,21,24H,4,6,10-14,16-19H2,(H2,30,31,36,37)
• InChIKey: LVFHHNWSULFUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5-(2-{3-[(3-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}phenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.629546
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4054207
• LogD (pH = 7.4): 1.8842722
• Log P: 2.0938485
• 摩尔折射率: 141.2021 cm^3
• 极化性: 53.875698 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -4.84
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 8