1-benzoyl-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 712669
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)C(=O)c1ccccc1)C(=O)O)F
• InChI: InChI=1S/C20H20FNO4/c1-14-7-8-16(21)17(13-14)26-20(19(24)25)9-11-22(12-10-20)18(23)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,24,25)
• InChIKey: NZXUSOSVAUYNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-benzoyl-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-benzoyl-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6260197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4154408
• LogD (pH = 7.4): -0.048082728
• Log P: 3.2857032
• 摩尔折射率: 94.296 cm^3
• 极化性: 35.739124 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4