2-(3-fluoro-4-methoxyphenyl)-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetic acid

• ChemBase编号: 469377
• 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)cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(N1CCC(CC1)CCN1CCCC1=O)C(=O)O
• InChI: InChI=1S/C20H27FN2O4/c1-27-17-5-4-15(13-16(17)21)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: XPXGRZCKUGMPJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methoxyphenyl)-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetic acid
• IUPAC传统名: (3-fluoro-4-methoxyphenyl)({4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl})acetic acid
• 别名: (3-fluoro-4-methoxyphenyl){4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.3172176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83024275
• LogD (pH = 7.4): -0.84470016
• Log P: -0.83016485
• 摩尔折射率: 99.2238 cm^3
• 极化性: 38.2919 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: 1.86
• LOG S: -5.62
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7