2-(4-fluoro-2-methoxyphenyl)-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetic acid

• ChemBase编号: 769125
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: c1(C(N2CCC(CCN3C(=O)CCC3)CC2)C(=O)O)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C(N1CCC(CC1)CCN1CCCC1=O)C(=O)O
• InChI: InChI=1S/C20H27FN2O4/c1-27-17-13-15(21)4-5-16(17)19(20(25)26)23-11-7-14(8-12-23)6-10-22-9-2-3-18(22)24/h4-5,13-14,19H,2-3,6-12H2,1H3,(H,25,26)
• InChIKey: NGWNKHFVIUSDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methoxyphenyl)-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetic acid
• IUPAC传统名: (4-fluoro-2-methoxyphenyl)({4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl})acetic acid
• 别名: (4-fluoro-2-methoxyphenyl){4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.3179128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8290581
• LogD (pH = 7.4): -0.8492482
• Log P: -0.82892746
• 摩尔折射率: 99.2238 cm^3
• 极化性: 38.291885 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.7
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7