4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1-[(4-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 335491
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: C1(C(=O)N2CC(=O)N(Cc3ccc(F)cc3)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O3/c1-2-20-11-14(9-16(20)23)18(25)22-8-7-21(17(24)12-22)10-13-3-5-15(19)6-4-13/h3-6,14H,2,7-12H2,1H3
• InChIKey: FBEWTAOISLQAHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1-[(4-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1-[(4-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[(1-ethyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-(4-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416538
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1660209
• LogD (pH = 7.4): -0.16602086
• Log P: -0.16602086
• 摩尔折射率: 90.1649 cm^3
• 极化性: 34.334385 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.24
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4