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

• ChemBase编号: 316865
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: N1(c2ncccc2C)CCN(C(c2cc(c(cc2)F)CO)C(=O)O)CC1
• Canonical SMILES: OCc1cc(ccc1F)C(N1CCN(CC1)c1ncccc1C)C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c1-13-3-2-6-21-18(13)23-9-7-22(8-10-23)17(19(25)26)14-4-5-16(20)15(11-14)12-24/h2-6,11,17,24H,7-10,12H2,1H3,(H,25,26)
• InChIKey: PTOWLIKBMVBIRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.940479
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47842863
• LogD (pH = 7.4): -0.18788227
• Log P: 0.57639456
• 摩尔折射率: 97.2093 cm^3
• 极化性: 36.436768 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -5.41
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5