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

• ChemBase编号: 826056
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(N2CCN(Cc3cnccc3)CC2)C(=O)O)cc(c(cc1)F)C
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)C)F)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H22FN3O2/c1-14-11-16(4-5-17(14)20)18(19(24)25)23-9-7-22(8-10-23)13-15-3-2-6-21-12-15/h2-6,11-12,18H,7-10,13H2,1H3,(H,24,25)
• InChIKey: KVWOQASMRWSTES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.3498143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10588575
• LogD (pH = 7.4): -0.16977072
• Log P: -0.10236881
• 摩尔折射率: 94.194 cm^3
• 极化性: 36.169632 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: 1.66
• LOG S: -3.89
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5