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

• ChemBase编号: 830416
• 分子式: C14H17FN2O3
• 平均质量: 280.2947832
• 单一同位素质量: 280.12232063
• SMILES: N1(C(=O)Cc2cc(c(cc2)C)F)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C14H17FN2O3/c1-9-2-3-10(6-11(9)15)7-13(18)17-5-4-16-12(8-17)14(19)20/h2-3,6,12,16H,4-5,7-8H2,1H3,(H,19,20)
• InChIKey: DDQJFKODWTYBJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5193088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3967414
• LogD (pH = 7.4): -1.5148699
• Log P: -1.3956021
• 摩尔折射率: 70.8241 cm^3
• 极化性: 27.243784 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.16
• LOG S: -4.3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3