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

• ChemBase编号: 382948
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(C(=O)C1)c1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H26FN3O3/c25-19-8-6-18(7-9-19)16-24(12-10-21(29)26-24)13-11-22(30)27-14-15-28(23(31)17-27)20-4-2-1-3-5-20/h1-9H,10-17H2,(H,26,29)
• InChIKey: HAKUOBZFXOSKFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.433587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8086556
• LogD (pH = 7.4): 1.8086555
• Log P: 1.8086559
• 摩尔折射率: 114.0651 cm^3
• 极化性: 43.857727 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.21
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6