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

• ChemBase编号: 596843
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(N2CCN(Cc3cnccc3)CC2)C(=O)O)cc(cc(c1)OCC)F
• Canonical SMILES: CCOc1cc(F)cc(c1)C(N1CCN(CC1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C20H24FN3O3/c1-2-27-18-11-16(10-17(21)12-18)19(20(25)26)24-8-6-23(7-9-24)14-15-4-3-5-22-13-15/h3-5,10-13,19H,2,6-9,14H2,1H3,(H,25,26)
• InChIKey: MIMCGLCLXABNHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7741354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3513756
• LogD (pH = 7.4): -0.67085737
• Log P: -0.3608054
• 摩尔折射率: 100.3646 cm^3
• 极化性: 38.77708 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.14
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7