2-(5-fluoro-2-methoxyphenyl)-2-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}acetic acid

• ChemBase编号: 445920
• 分子式: C19H26FN3O4
• 平均质量: 379.4258432
• 单一同位素质量: 379.19073455
• SMILES: c1(C(N2CCN(CC(=O)N3CCCC3)CC2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCN(CC1)CC(=O)N1CCCC1)C(=O)O)F
• InChI: InChI=1S/C19H26FN3O4/c1-27-16-5-4-14(20)12-15(16)18(19(25)26)23-10-8-21(9-11-23)13-17(24)22-6-2-3-7-22/h4-5,12,18H,2-3,6-11,13H2,1H3,(H,25,26)
• InChIKey: XNCMMMWWELTAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)({4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl})acetic acid
• 别名: (5-fluoro-2-methoxyphenyl)[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: -0.5341526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6973362
• LogD (pH = 7.4): -2.050536
• Log P: -1.6942223
• 摩尔折射率: 98.4015 cm^3
• 极化性: 37.991005 Å^3
• 极化表面积: 73.32 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -4.63
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6