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

• ChemBase编号: 695148
• 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)Cc1c(c(F)ccc1)F
• Canonical SMILES: OC(=O)CC1N(Cc2cccc(c2F)F)CCNC1=O
• InChI: InChI=1S/C13H14F2N2O3/c14-9-3-1-2-8(12(9)15)7-17-5-4-16-13(20)10(17)6-11(18)19/h1-3,10H,4-7H2,(H,16,20)(H,18,19)
• InChIKey: WPKVALCKNGRKBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3431804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8643443
• LogD (pH = 7.4): -2.3303761
• Log P: -0.5136517
• 摩尔折射率: 66.3973 cm^3
• 极化性: 25.279242 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