1-[(4-fluorophenyl)methyl]-4-(3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazin-2-one

• ChemBase编号: 392197
• 分子式: C25H27F2N3O3
• 平均质量: 455.4969864
• 单一同位素质量: 455.20204818
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H27F2N3O3/c26-20-5-1-18(2-6-20)15-25(11-9-22(31)28-25)12-10-23(32)30-14-13-29(24(33)17-30)16-19-3-7-21(27)8-4-19/h1-8H,9-17H2,(H,28,31)
• InChIKey: KNHGTEDDEUEKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-(3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)piperazin-2-one
• 别名: 1-(4-fluorobenzyl)-4-{3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.563603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0178723
• LogD (pH = 7.4): 2.017872
• Log P: 2.0178723
• 摩尔折射率: 119.1165 cm^3
• 极化性: 45.41742 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -2.72
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7