3-{1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 491107
• 分子式: C17H19F4NO4
• 平均质量: 377.3306728
• 单一同位素质量: 377.12502097
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C17H19F4NO4/c18-16(19)17(20,21)10-26-9-14(23)22-6-2-5-13(8-22)11-3-1-4-12(7-11)15(24)25/h1,3-4,7,13,16H,2,5-6,8-10H2,(H,24,25)
• InChIKey: WSBIDCUXLSOTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(2,2,3,3-tetrafluoropropoxy)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9464494
• LogD (pH = 7.4): -0.71845955
• Log P: 2.4166465
• 摩尔折射率: 83.9059 cm^3
• 极化性: 31.52775 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.75
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7