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

• ChemBase编号: 690232
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: c1(C(N2CCC(CCN3C(=O)CCC3)CC2)C(=O)O)c(cc(cc1)C)F
• Canonical SMILES: OC(=O)C(c1ccc(cc1F)C)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C20H27FN2O3/c1-14-4-5-16(17(21)13-14)19(20(25)26)23-11-7-15(8-12-23)6-10-22-9-2-3-18(22)24/h4-5,13,15,19H,2-3,6-12H2,1H3,(H,25,26)
• InChIKey: DMXYWGPHVHYWPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5334681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15871038
• LogD (pH = 7.4): -0.16849135
• Log P: -0.15870778
• 摩尔折射率: 97.8018 cm^3
• 极化性: 37.507206 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -6.01
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6