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

• ChemBase编号: 369368
• 分子式: C25H27ClFN3O3
• 平均质量: 471.9515832
• 单一同位素质量: 471.17249764
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(C(=O)C1)Cc1cccc(c1)F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H27ClFN3O3/c26-20-6-4-18(5-7-20)15-25(10-8-22(31)28-25)11-9-23(32)30-13-12-29(24(33)17-30)16-19-2-1-3-21(27)14-19/h1-7,14H,8-13,15-17H2,(H,28,31)
• InChIKey: FKMHJCVQCNLDSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.53679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.479215
• LogD (pH = 7.4): 2.479215
• Log P: 2.4792151
• 摩尔折射率: 123.7049 cm^3
• 极化性: 47.60412 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: 4.04
• LOG S: -3.11
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7