4-(2-fluoro-5-methylphenoxy)-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 523624
• 分子式: C19H23FN2O5
• 平均质量: 378.3947232
• 单一同位素质量: 378.15910007
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)CC2NC(=O)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O)CC1CCC(=O)N1
• InChI: InChI=1S/C19H23FN2O5/c1-12-2-4-14(20)15(10-12)27-19(18(25)26)6-8-22(9-7-19)17(24)11-13-3-5-16(23)21-13/h2,4,10,13H,3,5-9,11H2,1H3,(H,21,23)(H,25,26)
• InChIKey: OSZAOWYVQFXJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-[(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.9032453
• LogD (pH = 7.4): -2.43584
• Log P: 0.85002834
• 摩尔折射率: 93.6939 cm^3
• 极化性: 36.15907 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.747138
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 0.07
• LOG S: -3.33
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5