4-hydroxy-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid

• ChemBase编号: 757768
• 分子式: C14H14F3NO4
• 平均质量: 317.2604696
• 单一同位素质量: 317.08749259
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C14H14F3NO4/c15-14(16,17)10-3-1-9(2-4-10)11(19)18-7-5-13(22,6-8-18)12(20)21/h1-4,22H,5-8H2,(H,20,21)
• InChIKey: CIPHGDFDHRZPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3717089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9413462
• LogD (pH = 7.4): -2.236623
• Log P: 1.1732768
• 摩尔折射率: 70.7522 cm^3
• 极化性: 26.010494 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.19
• LOG S: -1.68
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3