4-[(4-chloro-3-fluorophenyl)methyl]-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 567888
• 分子式: C17H21ClFN3O2
• 平均质量: 353.8189432
• 单一同位素质量: 353.13063283
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCC1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H21ClFN3O2/c18-13-4-3-12(9-14(13)19)11-22-8-5-20-17(24)15(22)10-16(23)21-6-1-2-7-21/h3-4,9,15H,1-2,5-8,10-11H2,(H,20,24)
• InChIKey: VIRYGEUFOQCYMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.790865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2209824
• LogD (pH = 7.4): 1.355712
• Log P: 1.3577403
• 摩尔折射率: 90.1423 cm^3
• 极化性: 34.701714 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.46
• LOG S: -1.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4