1-[2-(4-fluoro-2-methylphenyl)acetyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 594356
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: N1(C(CN(c2ncccn2)CC1)C(=O)O)C(=O)Cc1c(cc(cc1)F)C
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)Cc1ccc(cc1C)F)c1ncccn1
• InChI: InChI=1S/C18H19FN4O3/c1-12-9-14(19)4-3-13(12)10-16(24)23-8-7-22(11-15(23)17(25)26)18-20-5-2-6-21-18/h2-6,9,15H,7-8,10-11H2,1H3,(H,25,26)
• InChIKey: QKNLZSJSWLCMNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.812863
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15410645
• LogD (pH = 7.4): -1.2653546
• Log P: 1.5559974
• 摩尔折射率: 93.2276 cm^3
• 极化性: 34.68304 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.82
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4