2-(4-acetylpiperazin-1-yl)-2-(5-fluoro-2-methylphenyl)acetic acid

• ChemBase编号: 388041
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: c1(C(N2CCN(C(=O)C)CC2)C(=O)O)c(ccc(c1)F)C
• Canonical SMILES: OC(=O)C(c1cc(F)ccc1C)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H19FN2O3/c1-10-3-4-12(16)9-13(10)14(15(20)21)18-7-5-17(6-8-18)11(2)19/h3-4,9,14H,5-8H2,1-2H3,(H,20,21)
• InChIKey: FBYLQZFLTSHOHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylpiperazin-1-yl)-2-(5-fluoro-2-methylphenyl)acetic acid
• IUPAC传统名: (4-acetylpiperazin-1-yl)(5-fluoro-2-methylphenyl)acetic acid
• 别名: (4-acetylpiperazin-1-yl)(5-fluoro-2-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.422304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2706032
• LogD (pH = 7.4): -1.5888008
• Log P: -1.2647198
• 摩尔折射率: 76.0095 cm^3
• 极化性: 29.066689 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: 1.86
• LOG S: -5.0
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3