2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetic acid

• ChemBase编号: 351579
• 分子式: C13H14ClFN2O3
• 平均质量: 300.7132632
• 单一同位素质量: 300.06769822
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)Cc1c(F)cccc1Cl
• Canonical SMILES: OC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C13H14ClFN2O3/c14-9-2-1-3-10(15)8(9)7-17-5-4-16-13(20)11(17)6-12(18)19/h1-3,11H,4-7H2,(H,16,20)(H,18,19)
• InChIKey: JLLRUAZHNVGNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC传统名: {1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
• 别名: [1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3432362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34906852
• LogD (pH = 7.4): -1.8677957
• Log P: 0.1137974
• 摩尔折射率: 70.9857 cm^3
• 极化性: 27.44358 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: -0.09
• LOG S: -2.63
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4