N-(3-fluoro-2-methylphenyl)-2-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]acetamide

• ChemBase编号: 849397
• 分子式: C19H19F2N3O2
• 平均质量: 359.3698664
• 单一同位素质量: 359.1445333
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)CC(=O)Nc1c(c(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)C1N(CCNC1=O)CC(=O)Nc1cccc(c1C)F
• InChI: InChI=1S/C19H19F2N3O2/c1-12-15(21)6-3-7-16(12)23-17(25)11-24-9-8-22-19(26)18(24)13-4-2-5-14(20)10-13/h2-7,10,18H,8-9,11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: LKXCVRBQLRWCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-2-methylphenyl)-2-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]acetamide
• IUPAC传统名: N-(3-fluoro-2-methylphenyl)-2-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]acetamide
• 别名: N-(3-fluoro-2-methylphenyl)-2-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.548081
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5516317
• LogD (pH = 7.4): 2.5607798
• Log P: 2.5609012
• 摩尔折射率: 95.0164 cm^3
• 极化性: 35.318886 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.93
• LOG S: -4.32
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4