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

• ChemBase编号: 671323
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: C(c1cc(C(N2CCN(Cc3cnccc3)CC2)C(=O)O)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)C(c1cccc(c1)C(F)(F)F)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H20F3N3O2/c20-19(21,22)16-5-1-4-15(11-16)17(18(26)27)25-9-7-24(8-10-25)13-14-3-2-6-23-12-14/h1-6,11-12,17H,7-10,13H2,(H,26,27)
• InChIKey: WNPJOUZZIDDWPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.613675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15383019
• LogD (pH = 7.4): -0.0068199025
• Log P: 0.15395772
• 摩尔折射率: 94.9101 cm^3
• 极化性: 35.793537 Å^3
• 极化表面积: 56.67 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: 1.72
• LOG S: -4.21
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6