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

• ChemBase编号: 609362
• 分子式: C17H21ClFN3O2
• 平均质量: 353.8189432
• 单一同位素质量: 353.13063283
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCC1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H21ClFN3O2/c18-14-9-13(19)4-3-12(14)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: OJBHEHVXSSKYNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.792946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2179242
• LogD (pH = 7.4): 1.3556592
• Log P: 1.3577403
• 摩尔折射率: 90.1423 cm^3
• 极化性: 34.683548 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: -1.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4