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

• ChemBase编号: 508049
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C1(N(CCN(C1)Cc1c(CC)cccc1)C)C(=O)O
• Canonical SMILES: CCc1ccccc1CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C15H22N2O2/c1-3-12-6-4-5-7-13(12)10-17-9-8-16(2)14(11-17)15(18)19/h4-7,14H,3,8-11H2,1-2H3,(H,18,19)
• InChIKey: IQBUTJVROKXZSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9469323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3159023
• LogD (pH = 7.4): -0.32209557
• Log P: -0.3095324
• 摩尔折射率: 76.1229 cm^3
• 极化性: 29.65544 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.68
• LOG S: -4.62
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4