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

• ChemBase编号: 680922
• 分子式: C17H21ClFN3O2S
• 平均质量: 385.8839432
• 单一同位素质量: 385.10270383
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N1CCSCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCSCC1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H21ClFN3O2S/c18-13-2-1-12(9-14(13)19)11-22-4-3-20-17(24)15(22)10-16(23)21-5-7-25-8-6-21/h1-2,9,15H,3-8,10-11H2,(H,20,24)
• InChIKey: GYTMWCAZZXJUKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.804817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1763443
• LogD (pH = 7.4): 1.3110739
• Log P: 1.3131016
• 摩尔折射率: 97.9614 cm^3
• 极化性: 37.768215 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: 2.96
• LOG S: -1.72
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4