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

• ChemBase编号: 380572
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(C(N2CCN(Cc3ncccc3C)CC2)C(=O)O)cc(c(cc1)F)C
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)C)F)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H24FN3O2/c1-14-4-3-7-22-18(14)13-23-8-10-24(11-9-23)19(20(25)26)16-5-6-17(21)15(2)12-16/h3-7,12,19H,8-11,13H2,1-2H3,(H,25,26)
• InChIKey: FUEBTXLPJMMVHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3108312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44349247
• LogD (pH = 7.4): 0.4079291
• Log P: 0.47771117
• 摩尔折射率: 98.713 cm^3
• 极化性: 37.932987 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.82
• LOG S: -4.13
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5