1-ethyl-4-(2-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)piperazine-2,3-dione

• ChemBase编号: 337707
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1CC(Cc2ccc(F)cc2)CCC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCCC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O3/c1-2-22-10-11-24(20(27)19(22)26)14-18(25)23-9-3-4-16(13-23)12-15-5-7-17(21)8-6-15/h5-8,16H,2-4,9-14H2,1H3
• InChIKey: HWCVNGQYXWNOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(2-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-(2-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)piperazine-2,3-dione
• 别名: 1-ethyl-4-{2-[3-(4-fluorobenzyl)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

理论计算性质

JChem

• Acid pKa: 18.455807
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2571568
• LogD (pH = 7.4): 1.2571568
• Log P: 1.2571568
• 摩尔折射率: 99.6756 cm^3
• 极化性: 37.995914 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.84
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5