2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetic acid

• ChemBase编号: 708870
• 分子式: C13H14F2N2O3
• 平均质量: 284.2586664
• 单一同位素质量: 284.09724876
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H14F2N2O3/c14-9-2-1-8(5-10(9)15)7-17-4-3-16-13(20)11(17)6-12(18)19/h1-2,5,11H,3-4,6-7H2,(H,16,20)(H,18,19)
• InChIKey: GHDGMVQYDHCGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC传统名: {1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• 别名: [1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3500311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.92663425
• LogD (pH = 7.4): -2.3280106
• Log P: -0.6757034
• 摩尔折射率: 66.3973 cm^3
• 极化性: 25.279377 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.34
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4