2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(propan-2-yl)acetamide

• ChemBase编号: 523065
• 分子式: C17H23ClFN3O2
• 平均质量: 355.8348232
• 单一同位素质量: 355.14628289
• SMILES: C(C(=O)N(C(C)C)C)C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H23ClFN3O2/c1-11(2)21(3)16(23)9-15-17(24)20-6-7-22(15)10-12-4-5-13(18)14(19)8-12/h4-5,8,11,15H,6-7,9-10H2,1-3H3,(H,20,24)
• InChIKey: YTXALEWJKSZVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropyl-N-methylacetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.881338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.588569
• LogD (pH = 7.4): 1.7232993
• Log P: 1.7253258
• 摩尔折射率: 91.7687 cm^3
• 极化性: 35.414417 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.88
• LOG S: -2.55
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5