2-(2,4-difluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 586847
• 分子式: C18H25F2N3O2
• 平均质量: 353.4068064
• 单一同位素质量: 353.1914835
• SMILES: c1(C(N2CCN(C3CCN(CC3)C)CC2)C(=O)O)c(cc(cc1)F)F
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(c1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C18H25F2N3O2/c1-21-6-4-14(5-7-21)22-8-10-23(11-9-22)17(18(24)25)15-3-2-13(19)12-16(15)20/h2-3,12,14,17H,4-11H2,1H3,(H,24,25)
• InChIKey: LFYRTFSEJMRUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2,4-difluorophenyl)[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
• 别名: (2,4-difluorophenyl)[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.8549843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8886045
• LogD (pH = 7.4): -1.0091156
• Log P: -0.99961776
• 摩尔折射率: 92.3646 cm^3
• 极化性: 35.430595 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.43
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4