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

• ChemBase编号: 865255
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: C(N1CCN(Cc2cnccc2)CC1)(c1c(F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1F)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H20FN3O2/c19-16-6-2-1-5-15(16)17(18(23)24)22-10-8-21(9-11-22)13-14-4-3-7-20-12-14/h1-7,12,17H,8-11,13H2,(H,23,24)
• InChIKey: OJDGUEQRYDWXOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.09793423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61109614
• LogD (pH = 7.4): -0.7248777
• Log P: -0.609693
• 摩尔折射率: 89.1528 cm^3
• 极化性: 34.406433 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: 1.2
• LOG S: -3.4
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5