4-[2-(4-fluoro-2-methylphenyl)acetyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 357246
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: C1(CN(C(=O)Cc2c(cc(cc2)F)C)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C15H19FN2O3/c1-10-7-12(16)4-3-11(10)8-14(19)18-6-5-17(2)13(9-18)15(20)21/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: TVHXLLXQCZIKPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3715953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2396882
• LogD (pH = 7.4): -1.3954239
• Log P: -1.2379829
• 摩尔折射率: 76.1188 cm^3
• 极化性: 29.06961 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: 1.55
• LOG S: -4.74
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3