4-phenoxy-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxylic acid

• ChemBase编号: 860071
• 分子式: C16H18F3NO4
• 平均质量: 345.3136296
• 单一同位素质量: 345.11879272
• SMILES: C1(C(=O)O)(CCN(C(=O)CCC(F)(F)F)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CCC(F)(F)F
• InChI: InChI=1S/C16H18F3NO4/c17-16(18,19)7-6-13(21)20-10-8-15(9-11-20,14(22)23)24-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,22,23)
• InChIKey: SYCSMVCVWRXPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-(4,4,4-trifluorobutanoyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9428103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5462072
• LogD (pH = 7.4): -1.080279
• Log P: 2.1106715
• 摩尔折射率: 78.3791 cm^3
• 极化性: 29.867544 Å^3
• 极化表面积: 66.84 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: 2.56
• LOG S: -3.9
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5