2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid

• ChemBase编号: 595601
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: N1(c2c(C)cccc2)CC(N(CC(=O)O)CC1)C
• Canonical SMILES: OC(=O)CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C14H20N2O2/c1-11-5-3-4-6-13(11)16-8-7-15(10-14(17)18)12(2)9-16/h3-6,12H,7-10H2,1-2H3,(H,17,18)
• InChIKey: WUNSLRUWAWYRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid
• IUPAC传统名: [2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetic acid
• 别名: [2-methyl-4-(2-methylphenyl)-1-piperazinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.9786568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38246444
• LogD (pH = 7.4): -0.39367497
• Log P: -0.38260043
• 摩尔折射率: 72.0813 cm^3
• 极化性: 27.430761 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.31
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3