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

• ChemBase编号: 753394
• 分子式: C19H23FN2O5
• 平均质量: 378.3947232
• 单一同位素质量: 378.15910007
• SMILES: C1(Oc2c(cc(cc2)F)C)(C(=O)O)CCN(C(=O)CN2C(=O)CCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)OC1(CCN(CC1)C(=O)CN1CCCC1=O)C(=O)O
• InChI: InChI=1S/C19H23FN2O5/c1-13-11-14(20)4-5-15(13)27-19(18(25)26)6-9-21(10-7-19)17(24)12-22-8-2-3-16(22)23/h4-5,11H,2-3,6-10,12H2,1H3,(H,25,26)
• InChIKey: IIVKRWJIHNTXJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5859714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1319646
• LogD (pH = 7.4): -2.5709596
• Log P: 0.7769246
• 摩尔折射率: 94.221 cm^3
• 极化性: 36.15979 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.23
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5