2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 791191
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: N1(c2ncccc2C)CCN(C(c2cc(cc(c2)OCC)F)C(=O)O)CC1
• Canonical SMILES: CCOc1cc(F)cc(c1)C(N1CCN(CC1)c1ncccc1C)C(=O)O
• InChI: InChI=1S/C20H24FN3O3/c1-3-27-17-12-15(11-16(21)13-17)18(20(25)26)23-7-9-24(10-8-23)19-14(2)5-4-6-22-19/h4-6,11-13,18H,3,7-10H2,1-2H3,(H,25,26)
• InChIKey: MANPGWREHVFVKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethoxy-5-fluorophenyl)-2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (3-ethoxy-5-fluorophenyl)[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid
• 别名: (3-ethoxy-5-fluorophenyl)[4-(3-methylpyridin-2-yl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.9440877
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5503746
• LogD (pH = 7.4): 0.7774081
• Log P: 1.5996797
• 摩尔折射率: 101.6052 cm^3
• 极化性: 38.330456 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -6.95
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6