1-methyl-4-[2-(3-methylphenyl)acetyl]piperazine-2-carboxylic acid

• ChemBase编号: 484400
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: C1(CN(C(=O)Cc2cc(ccc2)C)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C15H20N2O3/c1-11-4-3-5-12(8-11)9-14(18)17-7-6-16(2)13(10-17)15(19)20/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,19,20)
• InChIKey: YJDOINOOGDMAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(3-methylphenyl)acetyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[2-(3-methylphenyl)acetyl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(3-methylphenyl)acetyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4655256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3704935
• LogD (pH = 7.4): -1.528959
• Log P: -1.3687674
• 摩尔折射率: 75.9024 cm^3
• 极化性: 29.35083 Å^3
• 极化表面积: 60.85 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: 1.5
• LOG S: -4.57
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3