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

• ChemBase编号: 727624
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(N2CCN(Cc3ncccc3)CC2)C(=O)O)cc(cc(c1)OCC)F
• Canonical SMILES: CCOc1cc(F)cc(c1)C(N1CCN(CC1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C20H24FN3O3/c1-2-27-18-12-15(11-16(21)13-18)19(20(25)26)24-9-7-23(8-10-24)14-17-5-3-4-6-22-17/h3-6,11-13,19H,2,7-10,14H2,1H3,(H,25,26)
• InChIKey: MPKMOVUJYAMYGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.797668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08784338
• LogD (pH = 7.4): -0.7819427
• Log P: -0.07870277
• 摩尔折射率: 99.8424 cm^3
• 极化性: 38.7779 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