1-(5-fluoro-2-methylbenzoyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 628537
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: C(=O)(c1c(ccc(c1)F)C)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C20H20FNO4/c1-14-7-8-15(21)13-17(14)18(23)22-11-9-20(10-12-22,19(24)25)26-16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3,(H,24,25)
• InChIKey: IUXWTJFHQWJOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoro-2-methylbenzoyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-fluoro-2-methylbenzoyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-(5-fluoro-2-methylbenzoyl)-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6254935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4149323
• LogD (pH = 7.4): -0.04827375
• Log P: 3.2857032
• 摩尔折射率: 94.296 cm^3
• 极化性: 35.73986 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: 2.8
• LOG S: -4.2
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4