2-(2-fluoro-3-methylphenyl)-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 584890
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(N2CCN(c3ncccc3C)CC2)C(=O)O)c(c(ccc1)C)F
• Canonical SMILES: OC(=O)C(c1cccc(c1F)C)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H22FN3O2/c1-13-5-3-7-15(16(13)20)17(19(24)25)22-9-11-23(12-10-22)18-14(2)6-4-8-21-18/h3-8,17H,9-12H2,1-2H3,(H,24,25)
• InChIKey: LNTLYINUPIIHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-3-methylphenyl)-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2-fluoro-3-methylphenyl)[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• 别名: (2-fluoro-3-methylphenyl)[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0699878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7200537
• LogD (pH = 7.4): 1.1231738
• Log P: 1.8472743
• 摩尔折射率: 95.4346 cm^3
• 极化性: 35.71963 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -6.69
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4