4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 591134
• 分子式: C13H17ClN2O2
• 平均质量: 268.73928
• 单一同位素质量: 268.09785547
• SMILES: C1(N(CCN(C1)Cc1ccc(Cl)cc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C13H17ClN2O2/c1-15-6-7-16(9-12(15)13(17)18)8-10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3,(H,17,18)
• InChIKey: ULHAKBRPYJWTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(4-chlorobenzyl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.6467838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6699308
• LogD (pH = 7.4): -0.68696034
• Log P: -0.6699327
• 摩尔折射率: 71.2855 cm^3
• 极化性: 27.927345 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.32
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3